(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid

C19H26N2O6 — CID 15543024

IUPAC(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC[C@](NC(=O)OCc2ccccc2)([C@@H](C)O)C1=O
InChIInChI=1S/C19H26N2O6/c1-12(2)15(16(23)24)21-10-9-19(13(3)22,17(21)25)20-18(26)27-11-14-7-5-4-6-8-14/h4-8,12-13,15,22H,9-11H2,1-3H3,(H,20,26)(H,23,24)/t13-,15+,19+/m1/s1
InChIKeyPBKWEOODHFBBPU-WTANOLMUSA-N
MW378.43 g/mol
LogP1.37
Rot. Bonds7

About (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid

(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 15543024) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID15543024
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CC[C@](NC(=O)OCc2ccccc2)([C@@H](C)O)C1=O
InChIInChI=1S/C19H26N2O6/c1-12(2)15(16(23)24)21-10-9-19(13(3)22,17(21)25)20-18(26)27-11-14-7-5-4-6-8-14/h4-8,12-13,15,22H,9-11H2,1-3H3,(H,20,26)(H,23,24)/t13-,15+,19+/m1/s1
InChIKeyPBKWEOODHFBBPU-WTANOLMUSA-N
XLogP1.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
benzyl 7-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 54125624
(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
benzyl N-[(3R)-1-(3-aminopropyl)-3-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 23626669
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 15543024) is (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1CC[C@](NC(=O)OCc2ccccc2)([C@@H](C)O)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is PBKWEOODHFBBPU-WTANOLMUSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-12(2)15(16(23)24)21-10-9-19(13(3)22,17(21)25)20-18(26)27-11-14-7-5-4-6-8-14/h4-8,12-13,15,22H,9-11H2,1-3H3,(H,20,26)(H,23,24)/t13-,15+,19+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid?
(2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 378.43 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(1R)-1-hydroxyethyl]-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 15543024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).