2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid

C12H15N3O5 — CID 62671354

IUPAC2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15N3O5/c1-8(11(16)17)6-13-12(18)14-7-9-4-2-3-5-10(9)15(19)20/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyGXSIOHMKXXWKNU-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.11
Rot. Bonds6

About 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid

2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid (PubChem CID 62671354) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
PubChem CID62671354
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
SMILESCC(CNC(=O)NCc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15N3O5/c1-8(11(16)17)6-13-12(18)14-7-9-4-2-3-5-10(9)15(19)20/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyGXSIOHMKXXWKNU-UHFFFAOYSA-N
XLogP1.11
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.11
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

(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 65227998
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47413238
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid (CID 62671354) is 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid is CC(CNC(=O)NCc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is GXSIOHMKXXWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8(11(16)17)6-13-12(18)14-7-9-4-2-3-5-10(9)15(19)20/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid?
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 62671354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).