(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid

C10H13ClN2O2 — CID 172529649

IUPAC(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
SMILESCN(C[C@H](N)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H13ClN2O2/c1-13(6-9(12)10(14)15)8-4-2-3-7(11)5-8/h2-5,9H,6,12H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyLTUAITXPIAFPPB-VIFPVBQESA-N
MW228.68 g/mol
LogP1.19
Rot. Bonds4

About (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid

(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid (PubChem CID 172529649) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
PubChem CID172529649
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
SMILESCN(C[C@H](N)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H13ClN2O2/c1-13(6-9(12)10(14)15)8-4-2-3-7(11)5-8/h2-5,9H,6,12H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyLTUAITXPIAFPPB-VIFPVBQESA-N
XLogP1.19
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321380
2-amino-3-(3-chloroanilino)propanoic acid
CID 103234190
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
(2R)-2-amino-3-[(3-chlorophenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 57326474
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid (CID 172529649) is (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid is CN(C[C@H](N)C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid?
The InChIKey is LTUAITXPIAFPPB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-13(6-9(12)10(14)15)8-4-2-3-7(11)5-8/h2-5,9H,6,12H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid?
(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid has a molecular weight of 228.68 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid is sourced from PubChem (CID 172529649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).