3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid

C12H14FN3O5 — CID 122092841

IUPAC3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1c([N+](=O)[O-])ccc(F)c1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14FN3O5/c1-7-9(16(20)21)4-3-8(13)11(7)14-12(19)15(2)6-5-10(17)18/h3-4H,5-6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLULBDSSOMWQVTP-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.98
Rot. Bonds5

About 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid

3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122092841) has the molecular formula C12H14FN3O5 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID122092841
Molecular FormulaC12H14FN3O5
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1c([N+](=O)[O-])ccc(F)c1NC(=O)N(C)CCC(=O)O
InChIInChI=1S/C12H14FN3O5/c1-7-9(16(20)21)4-3-8(13)11(7)14-12(19)15(2)6-5-10(17)18/h3-4H,5-6H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLULBDSSOMWQVTP-UHFFFAOYSA-N
XLogP1.98
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.98
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-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 122094464
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
4-[(4-chloro-3-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107812000
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107335402
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid (CID 122092841) is 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid is Cc1c([N+](=O)[O-])ccc(F)c1NC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is LULBDSSOMWQVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5/c1-7-9(16(20)21)4-3-8(13)11(7)14-12(19)15(2)6-5-10(17)18/h3-4H,5-6H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid?
3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 299.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-2-methyl-3-nitrophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122092841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).