(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid

C13H16N2O5 — CID 61172538

IUPAC(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-3-8(2)11(13(17)18)14-12(16)9-5-4-6-10(7-9)15(19)20/h4-8,11H,3H2,1-2H3,(H,14,16)(H,17,18)/t8?,11-/m0/s1
InChIKeyKWMIWWIHADVQIM-LYNSQETBSA-N
MW280.28 g/mol
LogP1.82
Rot. Bonds6

About (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid

(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid (PubChem CID 61172538) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
PubChem CID61172538
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-3-8(2)11(13(17)18)14-12(16)9-5-4-6-10(7-9)15(19)20/h4-8,11H,3H2,1-2H3,(H,14,16)(H,17,18)/t8?,11-/m0/s1
InChIKeyKWMIWWIHADVQIM-LYNSQETBSA-N
XLogP1.82
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 119211823
(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid
CID 120517399
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid (CID 61172538) is (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid is CCC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid?
The InChIKey is KWMIWWIHADVQIM-LYNSQETBSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-8(2)11(13(17)18)14-12(16)9-5-4-6-10(7-9)15(19)20/h4-8,11H,3H2,1-2H3,(H,14,16)(H,17,18)/t8?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid?
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid is sourced from PubChem (CID 61172538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).