Dipeptide diaminobutyroyl benzylamide diacetate

C₂₃H₃₇N₅O₇CAS 823202-99-9495.58 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Primary amine

Properties

Molecular formula: C₂₃H₃₇N₅O₇
Molar mass: 495.58 g/mol
Exact mass: 495.2693 Da
logP: -0.34Crippen estimate
Polar surface area: 205.2 Å²
H-bond donors / acceptors: 6 / 7
Rotatable bonds: 9
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H311 Toxic in contact with skin100% of notifiers

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

Precautionary statements

P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, P501

Identifiers

CAS number

823202-99-9

SMILES

CC(=O)O.CC(=O)O.C1C[C@H](N(C1)C(=O)CCN)C(=O)N[C@@H](CCN)C(=O)NCC2=CC=CC=C2

InChIKey

HSUGRPOJOBRRBK-SXBSVMRRSA-N

InChI

InChI=1S/C19H29N5O3.2C2H4O2/c20-10-8-15(18(26)22-13-14-5-2-1-3-6-14)23-19(27)16-7-4-12-24(16)17(25)9-11-21;2*1-2(3)4/h1-3,5-6,15-16H,4,7-13,20-21H2,(H,22,26)(H,23,27);2*1H3,(H,3,4)/t15-,16-;;/m0../s1

Weigh it out

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

Names and synonyms

1 names

(2S)-Beta-alanyl-L-prolyl-2,4-diamino-N-(phenylmethyl)butanamide acetate

Work with Dipeptide diaminobutyroyl benzylamide diacetate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Mercury(II) acetate1600-27-7Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt Cobalt(II) acetate71-48-7Salt

Similar compounds

Hexapeptide-91228371-11-644 % similar Felypressin56-59-741 % similar Fish collagen peptide9064-67-940 % similar Endomorphin 2141801-26-540 % similar Ornipressin3397-23-740 % similar Lypressin50-57-739 % similar Hexapeptide-11161258-30-638 % similar Lisinopril76547-98-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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