(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid

C10H10BrN3O5 — CID 114003684

IUPAC(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C10H10BrN3O5/c1-5(9(15)16)12-10(17)13-8-3-2-6(14(18)19)4-7(8)11/h2-5H,1H3,(H,15,16)(H2,12,13,17)/t5-/m0/s1
InChIKeyQBQVFYFQNBUSNV-YFKPBYRVSA-N
MW332.11 g/mol
LogP1.95
Rot. Bonds4

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

(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 114003684) has the molecular formula C10H10BrN3O5 and a molecular weight of 332.11 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID114003684
Molecular FormulaC10H10BrN3O5
Molecular Weight332.11 g/mol
Exact Mass330.98
IUPAC Name(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C10H10BrN3O5/c1-5(9(15)16)12-10(17)13-8-3-2-6(14(18)19)4-7(8)11/h2-5H,1H3,(H,15,16)(H2,12,13,17)/t5-/m0/s1
InChIKeyQBQVFYFQNBUSNV-YFKPBYRVSA-N
XLogP1.95
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 51.95
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

(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107810900
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
CID 19177492
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 103145571
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
CID 34316646
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
1-(2-bromo-4-nitrophenyl)-3-(3-chlorophenyl)urea
CID 19187569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid (CID 114003684) is (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid is C[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is QBQVFYFQNBUSNV-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10BrN3O5/c1-5(9(15)16)12-10(17)13-8-3-2-6(14(18)19)4-7(8)11/h2-5H,1H3,(H,15,16)(H2,12,13,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 332.11 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 114003684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).