(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid

C12H15ClN2O4 — CID 83194842

IUPAC(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)CN[C@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-7(12(17)18)14-6-11(16)15-8-3-4-10(19-2)9(13)5-8/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyDNDAJHNRJOOLPD-SSDOTTSWSA-N
MW286.72 g/mol
LogP1.35
Rot. Bonds6

About (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid

(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194842) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID83194842
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)CN[C@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-7(12(17)18)14-6-11(16)15-8-3-4-10(19-2)9(13)5-8/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyDNDAJHNRJOOLPD-SSDOTTSWSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194812
N-(3-chloro-4-methoxyphenyl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131635
N-(3-chloro-4-methoxyphenyl)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 9306824
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 108993256
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109008835
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
(2S)-2-amino-N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963168
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid (CID 83194842) is (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid is COc1ccc(NC(=O)CN[C@H](C)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is DNDAJHNRJOOLPD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(12(17)18)14-6-11(16)15-8-3-4-10(19-2)9(13)5-8/h3-5,7,14H,6H2,1-2H3,(H,15,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid?
(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 286.72 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).