(2S)-5-((Aminocarbonyl)amino)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-N-(4-(hydroxymethyl)phenyl)pentanamide

C₁₈H₂₉N₅O₄CAS 159857-79-1379.46 g/mol

Open in Covalent MOL file

Alcohol Amide Primary amine Urea

Properties

Molecular formula: C₁₈H₂₉N₅O₄
Molar mass: 379.46 g/mol
Exact mass: 379.2220 Da
logP: 0.03Crippen estimate
Polar surface area: 159.6 Å²
H-bond donors / acceptors: 6 / 5
Rotatable bonds: 10
Stereocentres: S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

159857-79-1

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)N

InChIKey

VEGGTWZUZGZKHY-GJZGRUSLSA-N

InChI

InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5-12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)/t14-,15-/m0/s1

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Names and synonyms

1 names

Val-cit-pab-oh

Work with (2S)-5-((Aminocarbonyl)amino)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-N-(4-(hydroxymethyl)phenyl)pentanamide

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

Fmoc-val-cit-pab-pnp863971-53-342 % similar (2S)-2-[(2S)-2-{[(tert-Butoxy)carbonyl]amino}-3-methylbutanamido]-5-(carbamoylamino)pentanoic acid870487-08-440 % similar 4-Acetaminobenzyl alcohol16375-88-538 % similar Fmoc-val-cit-PAB159858-22-737 % similar N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(hydroxymethyl)phenyl)-L-ornithinamide159857-80-437 % similar Valyltryptophan24587-37-936 % similar H-D-Cit-oh13594-51-934 % similar Fmoc-L-citrulline133174-15-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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