4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid

C13H17N3O5 — CID 62503684

IUPAC4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-15(7-3-6-12(17)18)13(19)14-9-10-4-2-5-11(8-10)16(20)21/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,19)(H,17,18)
InChIKeyWVFZRFGVTGSKSB-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.60
Rot. Bonds7

About 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid

4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid (PubChem CID 62503684) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
PubChem CID62503684
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-15(7-3-6-12(17)18)13(19)14-9-10-4-2-5-11(8-10)16(20)21/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,19)(H,17,18)
InChIKeyWVFZRFGVTGSKSB-UHFFFAOYSA-N
XLogP1.60
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.60
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-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
CID 122008086
3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122018201
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
1-(2-hydroxyethyl)-3-[(3-nitrophenyl)methyl]-1-propylurea
CID 110908555
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
8-(3-nitrophenyl)octanoic acid
CID 57120738
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid (CID 62503684) is 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid?
The InChIKey is WVFZRFGVTGSKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-15(7-3-6-12(17)18)13(19)14-9-10-4-2-5-11(8-10)16(20)21/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid?
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 62503684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).