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

C13H18N2O4 — CID 3271868

IUPAC4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
SMILESCC(C)C(CC(=O)O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(2)11(7-13(16)17)14-8-10-5-3-4-6-12(10)15(18)19/h3-6,9,11,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyZITPVPALWDRXSB-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.18
Rot. Bonds7

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

4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid (PubChem CID 3271868) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
PubChem CID3271868
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
SMILESCC(C)C(CC(=O)O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(2)11(7-13(16)17)14-8-10-5-3-4-6-12(10)15(18)19/h3-6,9,11,14H,7-8H2,1-2H3,(H,16,17)
InChIKeyZITPVPALWDRXSB-UHFFFAOYSA-N
XLogP2.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.18
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

N-(1-amino-3-methylbutan-2-yl)-2-(2-nitrophenyl)acetamide
CID 65192594
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
3-[(2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 3280554
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
(2-nitrophenyl)methylcarbamic acid
CID 18621803
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid?
The IUPAC name of 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid (CID 3271868) is 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid is CC(C)C(CC(=O)O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid?
The InChIKey is ZITPVPALWDRXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)11(7-13(16)17)14-8-10-5-3-4-6-12(10)15(18)19/h3-6,9,11,14H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid?
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 3271868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).