(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid

C21H21N3O6 — CID 21349552

IUPAC(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H21N3O6/c25-19-11-10-18(23(19)13-15-4-2-1-3-5-15)20(26)22-17(21(27)28)12-14-6-8-16(9-7-14)24(29)30/h1-9,17-18H,10-13H2,(H,22,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyGHGUDSMCAKQDNU-ROUUACIJSA-N
MW411.41 g/mol
LogP1.90
Rot. Bonds8

About (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 21349552) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID21349552
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H21N3O6/c25-19-11-10-18(23(19)13-15-4-2-1-3-5-15)20(26)22-17(21(27)28)12-14-6-8-16(9-7-14)24(29)30/h1-9,17-18H,10-13H2,(H,22,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyGHGUDSMCAKQDNU-ROUUACIJSA-N
XLogP1.90
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]propanoic acid
CID 12042474
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
(2S)-2-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-3-[4-[(2-methyl-5-nitrobenzoyl)amino]phenyl]propanoic acid
CID 10256855
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
(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-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
(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-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid (CID 21349552) is (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is GHGUDSMCAKQDNU-ROUUACIJSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-19-11-10-18(23(19)13-15-4-2-1-3-5-15)20(26)22-17(21(27)28)12-14-6-8-16(9-7-14)24(29)30/h1-9,17-18H,10-13H2,(H,22,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid?
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 411.41 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 21349552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).