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

C12H15N3O6 — CID 81085695

IUPAC3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15N3O6/c1-7-3-4-8(5-10(7)15(19)20)13-12(18)14-9(6-21-2)11(16)17/h3-5,9H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyHYNUXTYBVIYPJN-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.12
Rot. Bonds6

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

3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 81085695) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID81085695
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOCC(NC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15N3O6/c1-7-3-4-8(5-10(7)15(19)20)13-12(18)14-9(6-21-2)11(16)17/h3-5,9H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyHYNUXTYBVIYPJN-UHFFFAOYSA-N
XLogP1.12
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 61184675
3-methoxy-2-(4-methyl-3-nitroanilino)propanoic acid
CID 81078411
(2S)-2-[(4-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566011
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084105
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methyl-3-nitrophenyl)urea
CID 111452549
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085093
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81085583

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (CID 81085695) is 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is COCC(NC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is HYNUXTYBVIYPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-7-3-4-8(5-10(7)15(19)20)13-12(18)14-9(6-21-2)11(16)17/h3-5,9H,6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 81085695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).