(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

C16H27ClN2O3S — CID 119328597

IUPAC(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(O)c1cccc(OC(C)C)c1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-11(2)21-13-6-4-5-12(9-13)15(19)10-18-16(20)14(17)7-8-22-3;/h4-6,9,11,14-15,19H,7-8,10,17H2,1-3H3,(H,18,20);1H/t14-,15?;/m0./s1
InChIKeyGTOZVCGRJPWCRM-QDVCFFRGSA-N
MW362.92 g/mol
LogP2.13
Rot. Bonds9

About (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119328597) has the molecular formula C16H27ClN2O3S and a molecular weight of 362.92 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119328597
Molecular FormulaC16H27ClN2O3S
Molecular Weight362.92 g/mol
Exact Mass362.14
IUPAC Name(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(O)c1cccc(OC(C)C)c1.Cl
InChIInChI=1S/C16H26N2O3S.ClH/c1-11(2)21-13-6-4-5-12(9-13)15(19)10-18-16(20)14(17)7-8-22-3;/h4-6,9,11,14-15,19H,7-8,10,17H2,1-3H3,(H,18,20);1H/t14-,15?;/m0./s1
InChIKeyGTOZVCGRJPWCRM-QDVCFFRGSA-N
XLogP2.13
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.92
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 119328598
(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 104907254
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335649
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328623
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
CID 119335650
1-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119792524
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 111423701
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
CID 119271728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119328597) is (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCC(O)c1cccc(OC(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is GTOZVCGRJPWCRM-QDVCFFRGSA-N. The full InChI is InChI=1S/C16H26N2O3S.ClH/c1-11(2)21-13-6-4-5-12(9-13)15(19)10-18-16(20)14(17)7-8-22-3;/h4-6,9,11,14-15,19H,7-8,10,17H2,1-3H3,(H,18,20);1H/t14-,15?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 362.92 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119328597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).