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

C11H13N3O6 — CID 62881546

IUPAC(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H13N3O6/c1-6(10(15)16)12-11(17)13-8-4-3-7(14(18)19)5-9(8)20-2/h3-6H,1-2H3,(H,15,16)(H2,12,13,17)/t6-/m0/s1
InChIKeyYMLFQUYSLFCSHK-LURJTMIESA-N
MW283.24 g/mol
LogP1.20
Rot. Bonds5

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

(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 62881546) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID62881546
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H13N3O6/c1-6(10(15)16)12-11(17)13-8-4-3-7(14(18)19)5-9(8)20-2/h3-6H,1-2H3,(H,15,16)(H2,12,13,17)/t6-/m0/s1
InChIKeyYMLFQUYSLFCSHK-LURJTMIESA-N
XLogP1.20
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.20
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

(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108879805
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 98301037
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
N'-butan-2-yl-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108505403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid (CID 62881546) is (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is YMLFQUYSLFCSHK-LURJTMIESA-N. The full InChI is InChI=1S/C11H13N3O6/c1-6(10(15)16)12-11(17)13-8-4-3-7(14(18)19)5-9(8)20-2/h3-6H,1-2H3,(H,15,16)(H2,12,13,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 283.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 62881546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).