(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid

C12H15ClN2O3 — CID 83194812

IUPAC(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CN[C@@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-7-3-4-9(5-10(7)13)15-11(16)6-14-8(2)12(17)18/h3-5,8,14H,6H2,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyXZZWWOAPWMVRHG-QMMMGPOBSA-N
MW270.72 g/mol
LogP1.65
Rot. Bonds5

About (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid

(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194812) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID83194812
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)CN[C@@H](C)C(=O)O)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-7-3-4-9(5-10(7)13)15-11(16)6-14-8(2)12(17)18/h3-5,8,14H,6H2,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyXZZWWOAPWMVRHG-QMMMGPOBSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
N-(3-chloro-4-methylphenyl)-3-(ethylamino)butanamide
CID 60663237
2-[[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467219
N-(3-chloro-4-methylphenyl)-3-[(3-hydroxy-2-methylpropyl)amino]butanamide
CID 110905995
N-(3-chloro-4-methylphenyl)-2-(2-hydroxyethylamino)propanamide
CID 82358486
N-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 109007872
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431
(2R)-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194447
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
2-(4-chloroanilino)-N-(3-chloro-4-methylphenyl)acetamide
CID 9098971
(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
CID 83194030
2-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid (CID 83194812) is (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid is Cc1ccc(NC(=O)CN[C@@H](C)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is XZZWWOAPWMVRHG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7-3-4-9(5-10(7)13)15-11(16)6-14-8(2)12(17)18/h3-5,8,14H,6H2,1-2H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).