3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid

C11H13N3O7 — CID 61195522

IUPAC3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H13N3O7/c1-21-9-3-2-6(14(19)20)4-7(9)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyFHXWUXANHVNCTM-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.17
Rot. Bonds6

About 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid

3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 61195522) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID61195522
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H13N3O7/c1-21-9-3-2-6(14(19)20)4-7(9)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyFHXWUXANHVNCTM-UHFFFAOYSA-N
XLogP0.17
TPSA151.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
2-[(2-chloro-5-nitrophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086250
2-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181908
N-(2-fluoroethyl)-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanamide
CID 122157662
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid (CID 61195522) is 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is FHXWUXANHVNCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-21-9-3-2-6(14(19)20)4-7(9)12-11(18)13-8(5-15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18).
What are the key properties of 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid has a molecular weight of 299.24 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61195522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).