(2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid

C14H16N4O6 — CID 16738245

IUPAC(2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N1C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H16N4O6/c15-6-12(19)17-7-9(5-11(17)14(21)22)16-13(20)8-1-3-10(4-2-8)18(23)24/h1-4,9,11H,5-7,15H2,(H,16,20)(H,21,22)/t9-,11+/m1/s1
InChIKeyJKKQXROZVXIGNK-KOLCDFICSA-N
MW336.30 g/mol
LogP-0.66
Rot. Bonds5

About (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 16738245) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID16738245
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name(2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N1C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H16N4O6/c15-6-12(19)17-7-9(5-11(17)14(21)22)16-13(20)8-1-3-10(4-2-8)18(23)24/h1-4,9,11H,5-7,15H2,(H,16,20)(H,21,22)/t9-,11+/m1/s1
InChIKeyJKKQXROZVXIGNK-KOLCDFICSA-N
XLogP-0.66
TPSA155.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxamide
CID 16735101
(2S,4R)-1-(2-aminoacetyl)-4-[(2-methylbenzoyl)amino]pyrrolidine-2-carboxylic acid
CID 67394288
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
(2S,4R)-1-(2-aminoacetyl)-4-benzamido-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 67394023
N-cyclododecyl-4-nitrobenzamide
CID 19168070
(4S)-4-benzamido-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102449185
1-(2-aminoacetyl)-4-benzamido-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide
CID 77277633
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
4-benzamido-1-[2-(4,5-dihydro-1H-imidazol-2-ylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 69260699
4-nitrobenzohydrazide;hydrochloride
CID 172718286
N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-4-nitrobenzamide
CID 98110213
N-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzamide
CID 11630293

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid (CID 16738245) is (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid is NCC(=O)N1C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is JKKQXROZVXIGNK-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16N4O6/c15-6-12(19)17-7-9(5-11(17)14(21)22)16-13(20)8-1-3-10(4-2-8)18(23)24/h1-4,9,11H,5-7,15H2,(H,16,20)(H,21,22)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 336.30 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-aminoacetyl)-4-[(4-nitrobenzoyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16738245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).