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

C11H13N3O5 — CID 61263044

IUPAC2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-11(2,9(15)16)13-10(17)12-7-3-5-8(6-4-7)14(18)19/h3-6H,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyCIQLNHSKCGPSDS-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.58
Rot. Bonds4

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

2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 61263044) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID61263044
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCC(C)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H13N3O5/c1-11(2,9(15)16)13-10(17)12-7-3-5-8(6-4-7)14(18)19/h3-6H,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyCIQLNHSKCGPSDS-UHFFFAOYSA-N
XLogP1.58
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.58
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-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786
2-methyl-2-[(4-propylphenyl)carbamoylamino]propanoic acid
CID 61265165
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
3-amino-2,2-dimethyl-N-(4-nitrophenyl)propanamide
CID 113307498
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid (CID 61263044) is 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid is CC(C)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is CIQLNHSKCGPSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-11(2,9(15)16)13-10(17)12-7-3-5-8(6-4-7)14(18)19/h3-6H,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid?
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 267.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61263044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).