(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide

C12H17ClN2O — CID 28967933

IUPAC(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-7(2)11(14)12(16)15-10-5-4-8(3)6-9(10)13/h4-7,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyFXPRXTLBNKCUBF-NSHDSACASA-N
MW240.73 g/mol
LogP2.57
Rot. Bonds3

About (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide

(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide (PubChem CID 28967933) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
PubChem CID28967933
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-7(2)11(14)12(16)15-10-5-4-8(3)6-9(10)13/h4-7,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyFXPRXTLBNKCUBF-NSHDSACASA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
CID 28967931
(2R)-2-amino-N-(2-chloro-4-methylphenyl)propanamide;hydrochloride
CID 119262651
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797
3-amino-N-(2-chloro-4-methylphenyl)-2-methylpropanamide
CID 62670664
(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
CID 104727039
(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride
CID 119276951
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308
(2R)-2-amino-N-(2-ethoxy-4-methylphenyl)-3-methylbutanamide
CID 79013044
2-chloro-N-[(2-chloro-4-methylphenyl)carbamoyl]propanamide
CID 43146433
2-amino-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
CID 43122671
(2R)-2-amino-N-(2-chloro-4-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide (CID 28967933) is (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide is Cc1ccc(NC(=O)[C@@H](N)C(C)C)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide?
The InChIKey is FXPRXTLBNKCUBF-NSHDSACASA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-7(2)11(14)12(16)15-10-5-4-8(3)6-9(10)13/h4-7,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide?
(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide has a molecular weight of 240.73 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 28967933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).