4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid

C13H17N3O5 — CID 43096922

IUPAC4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8(2)6-11(12(17)18)15-13(19)14-9-4-3-5-10(7-9)16(20)21/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUDEOKUAUWYKOCQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.22
Rot. Bonds6

About 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid

4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid (PubChem CID 43096922) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
PubChem CID43096922
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-8(2)6-11(12(17)18)15-13(19)14-9-4-3-5-10(7-9)16(20)21/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H2,14,15,19)
InChIKeyUDEOKUAUWYKOCQ-UHFFFAOYSA-N
XLogP2.22
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 108865131
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid (CID 43096922) is 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid is CC(C)CC(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid?
The InChIKey is UDEOKUAUWYKOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)6-11(12(17)18)15-13(19)14-9-4-3-5-10(7-9)16(20)21/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid?
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 43096922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).