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

C12H15N3O5 — CID 107810997

IUPAC2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1c(NC(=O)NCC(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-7(11(16)17)6-13-12(18)14-9-4-3-5-10(8(9)2)15(19)20/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyDYTKWWPHMIGCQO-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.75
Rot. Bonds5

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

2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 107810997) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID107810997
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
SMILESCc1c(NC(=O)NCC(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-7(11(16)17)6-13-12(18)14-9-4-3-5-10(8(9)2)15(19)20/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyDYTKWWPHMIGCQO-UHFFFAOYSA-N
XLogP1.75
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.75
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

1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 109388781
1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111120461
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 55695385
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 107810989

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid (CID 107810997) is 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is Cc1c(NC(=O)NCC(C)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is DYTKWWPHMIGCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(11(16)17)6-13-12(18)14-9-4-3-5-10(8(9)2)15(19)20/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid?
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107810997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).