(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride

C15H25ClN2O2S — CID 119334441

IUPAC(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OC(C)C)c(C)c1.Cl
InChIInChI=1S/C15H24N2O2S.ClH/c1-10(2)19-14-6-5-12(9-11(14)3)17-15(18)13(16)7-8-20-4;/h5-6,9-10,13H,7-8,16H2,1-4H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyYWFAMMODSBWOOP-ZOWNYOTGSA-N
MW332.90 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119334441) has the molecular formula C15H25ClN2O2S and a molecular weight of 332.90 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119334441
Molecular FormulaC15H25ClN2O2S
Molecular Weight332.90 g/mol
Exact Mass332.13
IUPAC Name(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OC(C)C)c(C)c1.Cl
InChIInChI=1S/C15H24N2O2S.ClH/c1-10(2)19-14-6-5-12(9-11(14)3)17-15(18)13(16)7-8-20-4;/h5-6,9-10,13H,7-8,16H2,1-4H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyYWFAMMODSBWOOP-ZOWNYOTGSA-N
XLogP3.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119286170
(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119344109
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 61164985
2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)acetamide
CID 82494452
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride (CID 119334441) is (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(OC(C)C)c(C)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is YWFAMMODSBWOOP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H24N2O2S.ClH/c1-10(2)19-14-6-5-12(9-11(14)3)17-15(18)13(16)7-8-20-4;/h5-6,9-10,13H,7-8,16H2,1-4H3,(H,17,18);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 332.90 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119334441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).