(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid

C11H12N2O6 — CID 95035028

IUPAC(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N[C@H](C)C(=O)O)c1
InChIInChI=1S/C11H12N2O6/c1-6(10(14)15)12-8-5-7(11(16)19-2)3-4-9(8)13(17)18/h3-6,12H,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyBFJUWLJOOCIGLJ-ZCFIWIBFSA-N
MW268.23 g/mol
LogP1.27
Rot. Bonds5

About (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid

(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid (PubChem CID 95035028) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
PubChem CID95035028
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(N[C@H](C)C(=O)O)c1
InChIInChI=1S/C11H12N2O6/c1-6(10(14)15)12-8-5-7(11(16)19-2)3-4-9(8)13(17)18/h3-6,12H,1-2H3,(H,14,15)/t6-/m1/s1
InChIKeyBFJUWLJOOCIGLJ-ZCFIWIBFSA-N
XLogP1.27
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
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

2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-nitrobenzoic acid
CID 82784729
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid?
The IUPAC name of (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid (CID 95035028) is (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid?
The canonical SMILES for (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid is COC(=O)c1ccc([N+](=O)[O-])c(N[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid?
The InChIKey is BFJUWLJOOCIGLJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6(10(14)15)12-8-5-7(11(16)19-2)3-4-9(8)13(17)18/h3-6,12H,1-2H3,(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid?
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 95035028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).