(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide

C14H21ClN2OS — CID 61156330

IUPAC(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2OS/c1-10(9-11-3-5-12(15)6-4-11)17-14(18)13(16)7-8-19-2/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyXLWZDOFPGRAUPQ-HQVZTVAUSA-N
MW300.86 g/mol
LogP2.47
Rot. Bonds7

About (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide (PubChem CID 61156330) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
PubChem CID61156330
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2OS/c1-10(9-11-3-5-12(15)6-4-11)17-14(18)13(16)7-8-19-2/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1
InChIKeyXLWZDOFPGRAUPQ-HQVZTVAUSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(2,4-dichlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 119308693
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpropanamide
CID 60769951
(2S)-2-amino-N-[1-(2-bromophenyl)propan-2-yl]-4-methylsulfanylbutanamide
CID 119341140
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
2-(aminomethyl)-N-[1-(4-chlorophenyl)propan-2-yl]pentanamide
CID 65226183
(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-methylsulfanylbutanamide
CID 119320646
(2S)-2-amino-N-(6-methylheptan-2-yl)-4-methylsulfanylbutanamide
CID 61253857
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14600566
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide (CID 61156330) is (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC(C)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is XLWZDOFPGRAUPQ-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-10(9-11-3-5-12(15)6-4-11)17-14(18)13(16)7-8-19-2/h3-6,10,13H,7-9,16H2,1-2H3,(H,17,18)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 300.86 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(4-chlorophenyl)propan-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 61156330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).