(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid

C12H13ClN2O6 — CID 119369892

IUPAC(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H13ClN2O6/c1-6(12(17)18)14-11(16)7(2)21-10-4-3-8(13)5-9(10)15(19)20/h3-7H,1-2H3,(H,14,16)(H,17,18)/t6-,7?/m1/s1
InChIKeyHGDUVBDNLXYWHK-ULUSZKPHSA-N
MW316.70 g/mol
LogP1.60
Rot. Bonds6

About (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid

(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid (PubChem CID 119369892) has the molecular formula C12H13ClN2O6 and a molecular weight of 316.70 g/mol. Its IUPAC name is (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
PubChem CID119369892
Molecular FormulaC12H13ClN2O6
Molecular Weight316.70 g/mol
Exact Mass316.05
IUPAC Name(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H13ClN2O6/c1-6(12(17)18)14-11(16)7(2)21-10-4-3-8(13)5-9(10)15(19)20/h3-7H,1-2H3,(H,14,16)(H,17,18)/t6-,7?/m1/s1
InChIKeyHGDUVBDNLXYWHK-ULUSZKPHSA-N
XLogP1.60
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 51.60
H-Bond Donors ≤ 52
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

(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
2-[2-(2-bromo-4-chlorophenoxy)propanoylamino]propanoic acid
CID 43170814
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylbutyl]propanamide
CID 9484979
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
(2R)-2-(4-chloro-2-nitrophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7990797
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119600299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid (CID 119369892) is (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid is CC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid?
The InChIKey is HGDUVBDNLXYWHK-ULUSZKPHSA-N. The full InChI is InChI=1S/C12H13ClN2O6/c1-6(12(17)18)14-11(16)7(2)21-10-4-3-8(13)5-9(10)15(19)20/h3-7H,1-2H3,(H,14,16)(H,17,18)/t6-,7?/m1/s1.
What are the key properties of (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid?
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid has a molecular weight of 316.70 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 119369892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).