2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid

C13H13N3O8 — CID 151470981

IUPAC2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
SMILESNC(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)O
InChIInChI=1S/C13H13N3O8/c14-10(17)4-3-9(13(21)22)15-11(18)7-2-1-6(16(23)24)5-8(7)12(19)20/h1-2,5,9H,3-4H2,(H2,14,17)(H,15,18)(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyPKLOQFWQCAYVQQ-SECBINFHSA-N
MW339.26 g/mol
LogP-0.26
Rot. Bonds8

About 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid

2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 151470981) has the molecular formula C13H13N3O8 and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
PubChem CID151470981
Molecular FormulaC13H13N3O8
Molecular Weight339.26 g/mol
Exact Mass339.07
IUPAC Name2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
SMILESNC(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)O
InChIInChI=1S/C13H13N3O8/c14-10(17)4-3-9(13(21)22)15-11(18)7-2-1-6(16(23)24)5-8(7)12(19)20/h1-2,5,9H,3-4H2,(H2,14,17)(H,15,18)(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyPKLOQFWQCAYVQQ-SECBINFHSA-N
XLogP-0.26
TPSA189.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
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

(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
(2R)-5-amino-2-[(2,3-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107829776
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107721564
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid (CID 151470981) is 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid is NC(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid?
The InChIKey is PKLOQFWQCAYVQQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H13N3O8/c14-10(17)4-3-9(13(21)22)15-11(18)7-2-1-6(16(23)24)5-8(7)12(19)20/h1-2,5,9H,3-4H2,(H2,14,17)(H,15,18)(H,19,20)(H,21,22)/t9-/m1/s1.
What are the key properties of 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid?
2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 339.26 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 151470981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).