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

C16H26N2O3S — CID 119328598

IUPAC(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H26N2O3S/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)/t14-,15?/m0/s1
InChIKeyCUOONAPCVHBZIZ-MLCCFXAWSA-N
MW326.46 g/mol
LogP1.70
Rot. Bonds9

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

(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 119328598) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID119328598
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H26N2O3S/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)/t14-,15?/m0/s1
InChIKeyCUOONAPCVHBZIZ-MLCCFXAWSA-N
XLogP1.70
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.70
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;hydrochloride
CID 119328597
(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
CID 119335650
(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
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136
(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328623
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
1-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119792524
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 111423701
4-(aminomethyl)-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 119328600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide (CID 119328598) is (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(O)c1cccc(OC(C)C)c1.
What is the InChIKey of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is CUOONAPCVHBZIZ-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H26N2O3S/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)/t14-,15?/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 326.46 g/mol, XLogP of 1.70, 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 is sourced from PubChem (CID 119328598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).