(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate

C20H20N3O6- — CID 7220956

IUPAC(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-12(2)11-17(20(26)27)22-19(25)15-5-3-4-6-16(15)21-18(24)13-7-9-14(10-8-13)23(28)29/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t17-/m1/s1
InChIKeyOQWJFHMSUYBXOP-QGZVFWFLSA-M
MW398.40 g/mol
LogP1.74
Rot. Bonds8

About (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate

(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate (PubChem CID 7220956) has the molecular formula C20H20N3O6- and a molecular weight of 398.40 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate
PubChem CID7220956
Molecular FormulaC20H20N3O6-
Molecular Weight398.40 g/mol
Exact Mass398.14
IUPAC Name(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-12(2)11-17(20(26)27)22-19(25)15-5-3-4-6-16(15)21-18(24)13-7-9-14(10-8-13)23(28)29/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t17-/m1/s1
InChIKeyOQWJFHMSUYBXOP-QGZVFWFLSA-M
XLogP1.74
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
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'}

Analyze (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate 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

4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
N-(2-methoxyethyl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 2208926
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935085
N-[2-(bromomethyl)phenyl]-4-nitrobenzamide
CID 114309682
2-[2-(4-nitrophenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 4951327
2-[[2-(4-nitrophenoxy)acetyl]amino]-N-propan-2-ylbenzamide
CID 4945414
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate?
The IUPAC name of (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate (CID 7220956) is (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate.
What is the SMILES notation for (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate?
The canonical SMILES for (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate is CC(C)C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate?
The InChIKey is OQWJFHMSUYBXOP-QGZVFWFLSA-M. The full InChI is InChI=1S/C20H21N3O6/c1-12(2)11-17(20(26)27)22-19(25)15-5-3-4-6-16(15)21-18(24)13-7-9-14(10-8-13)23(28)29/h3-10,12,17H,11H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t17-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate?
(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate has a molecular weight of 398.40 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate is sourced from PubChem (CID 7220956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).