(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline

C₁₁H₁₇NO₄SCAS 64838-55-7259.32 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Sulfide

Properties

Molecular formula: C₁₁H₁₇NO₄S
Molar mass: 259.32 g/mol
Exact mass: 259.0878 Da
logP: 0.98Crippen estimate
Polar surface area: 74.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction19.1% of notifiers
H319 Causes serious eye irritation80.9% of notifiers
H360 May damage fertility or the unborn child12.8% of notifiers
H361 Suspected of damaging fertility or the unborn child17% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure17% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P272, P280, P302+P352, P305+P351+P338, P318, P319, P321, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

64838-55-7

SMILES

CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

InChIKey

ZNQRGUYIKSRYCI-APPZFPTMSA-N

InChI

InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 4.44 (t, J = 7.0 Hz, 1H), 3.41 (t, J = 7.0 Hz, 2H), 3.13 (d, J = 7.0 Hz, 2H), 2.80 (sext, J = 7.0 Hz, 1H), 2.21 (q, J = 7.0 Hz, 2H), 2.05 (s, 3H), 1.91 (quint, J = 7.0 Hz, 2H), 1.11 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 195.5, 178.0, 176.6, 61.0, 45.6, 44.0, 26.9, 25.3, 22.3, 20.3, 14.1.

[M + H]+

[M + H]+ Calcd for C11H18NO4S 260.0951

[M + Na]+

[M + Na]+ Calcd for C11H17NNaO4S 282.0770

[M − H]−

[M − H]− Calcd for C11H16NO4S 258.0806

Elemental analysis

Anal. Calcd for C11H17NO4S: C, 50.95; H, 6.61; N, 5.40; S, 12.36.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline
L-Proline, 1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-
L-Proline, 1-[3-(acetylthio)-2-methyl-1-oxopropyl]-, (S)-
(S,S)-1-(D-3-Acetylthio-2-methylpropanoyl)-L-proline
S-Acetylcaptopril
DU 1163

Work with (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Alacepril74258-86-963 % similar Captopril62571-86-263 % similar 3-(Acetylthio)-2-methylpropanoic acid33325-40-557 % similar D-beta-Acetylthioisobutyric acid76497-39-757 % similar L-Alanyl-L-proline13485-59-155 % similar Ac-DL-pro-oh1074-79-951 % similar N-Acetyl-D-proline59785-68-151 % similar N-Acetyl-L-proline68-95-151 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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