N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide

C14H21NO3S — CID 18651238

IUPACN-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide
SMILESCCO[C@@H](c1ccc(SC)cc1)[C@H](CO)NC(C)=O
InChIInChI=1S/C14H21NO3S/c1-4-18-14(13(9-16)15-10(2)17)11-5-7-12(19-3)8-6-11/h5-8,13-14,16H,4,9H2,1-3H3,(H,15,17)/t13-,14-/m0/s1
InChIKeyWJXUVJHVBKADEL-KBPBESRZSA-N
MW283.39 g/mol
LogP1.98
Rot. Bonds7

About N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide

N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide (PubChem CID 18651238) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide
PubChem CID18651238
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide
SMILESCCO[C@@H](c1ccc(SC)cc1)[C@H](CO)NC(C)=O
InChIInChI=1S/C14H21NO3S/c1-4-18-14(13(9-16)15-10(2)17)11-5-7-12(19-3)8-6-11/h5-8,13-14,16H,4,9H2,1-3H3,(H,15,17)/t13-,14-/m0/s1
InChIKeyWJXUVJHVBKADEL-KBPBESRZSA-N
XLogP1.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974
N-[(1S,2S)-2-acetamido-1,2-diethoxyethyl]acetamide
CID 7034238
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
ethyl 2-[hydroxy-(4-methylsulfanylphenyl)methyl]prop-2-enoate
CID 43186439
2-hydroxyethyl N-[1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 79346209
N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
CID 11278979
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
N-(1,3-dihydroxy-1-phenylpropan-2-yl)acetamide
CID 11735943
N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide
CID 90160053

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide?
The IUPAC name of N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide (CID 18651238) is N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide is CCO[C@@H](c1ccc(SC)cc1)[C@H](CO)NC(C)=O.
What is the InChIKey of N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide?
The InChIKey is WJXUVJHVBKADEL-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-18-14(13(9-16)15-10(2)17)11-5-7-12(19-3)8-6-11/h5-8,13-14,16H,4,9H2,1-3H3,(H,15,17)/t13-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide?
N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide has a molecular weight of 283.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-ethoxy-3-hydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 18651238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).