(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C21H22N2O4 — CID 12043818

IUPAC(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c24-19-12-11-18(23(19)14-16-9-5-2-6-10-16)20(25)22-17(21(26)27)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,25)(H,26,27)/t17-,18+/m0/s1
InChIKeyWJGJMQOQYKOAQP-ZWKOTPCHSA-N
MW366.42 g/mol
LogP1.99
Rot. Bonds7

About (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 12043818) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID12043818
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c24-19-12-11-18(23(19)14-16-9-5-2-6-10-16)20(25)22-17(21(26)27)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,25)(H,26,27)/t17-,18+/m0/s1
InChIKeyWJGJMQOQYKOAQP-ZWKOTPCHSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 21349552
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]propanoic acid
CID 12042474
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[4-(3-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]propanoic acid
CID 11758257
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898
1-benzyl-N-butan-2-yl-5-oxopyrrolidine-2-carboxamide
CID 110387564
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 66645053
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]phenyl]propanoic acid
CID 101025224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 12043818) is (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is WJGJMQOQYKOAQP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19-12-11-18(23(19)14-16-9-5-2-6-10-16)20(25)22-17(21(26)27)13-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2,(H,22,25)(H,26,27)/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 366.42 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 12043818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).