(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide

C12H17ClN2OS — CID 104906873

IUPAC(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H17ClN2OS/c1-8-3-4-9(13)7-11(8)15-12(16)10(14)5-6-17-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyOPISHQHYUMHWKM-SNVBAGLBSA-N
MW272.80 g/mol
LogP2.67
Rot. Bonds5

About (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 104906873) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID104906873
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H17ClN2OS/c1-8-3-4-9(13)7-11(8)15-12(16)10(14)5-6-17-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyOPISHQHYUMHWKM-SNVBAGLBSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61149301
2-amino-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 76892783
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
(2S)-2-amino-N-(5-chloro-2-propoxyphenyl)-4-methylsulfanylbutanamide
CID 61180506
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-ethyl-4-methylbenzamide
CID 61178101
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2S)-2-amino-N-(4-methyl-3-pyridinyl)-4-methylsulfanylbutanamide
CID 63327708
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119290851
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide (CID 104906873) is (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is OPISHQHYUMHWKM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-8-3-4-9(13)7-11(8)15-12(16)10(14)5-6-17-2/h3-4,7,10H,5-6,14H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 272.80 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104906873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).