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

C11H13N3O7 — CID 66165701

IUPAC2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C11H13N3O7/c1-21-9-3-2-6(14(19)20)4-7(9)13-11(18)12-5-8(15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyLIYAMSSMNVMXAD-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.17
Rot. Bonds6

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

2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid (PubChem CID 66165701) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
PubChem CID66165701
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCC(O)C(=O)O
InChIInChI=1S/C11H13N3O7/c1-21-9-3-2-6(14(19)20)4-7(9)13-11(18)12-5-8(15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18)
InChIKeyLIYAMSSMNVMXAD-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

1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
1-[(4-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108899563
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
N-(2-fluoroethyl)-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanamide
CID 122157662
1-[(2-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108877389
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
1-(2,5-dichlorophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108886216
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid (CID 66165701) is 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
The InChIKey is LIYAMSSMNVMXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-21-9-3-2-6(14(19)20)4-7(9)13-11(18)12-5-8(15)10(16)17/h2-4,8,15H,5H2,1H3,(H,16,17)(H2,12,13,18).
What are the key properties of 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid?
2-hydroxy-3-[(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 2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 66165701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).