(2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide

C13H20N2O2S — CID 107734972

IUPAC(2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide
SMILESCCN(C(=O)[C@@H](N)CCSC)c1cccc(O)c1
InChIInChI=1S/C13H20N2O2S/c1-3-15(10-5-4-6-11(16)9-10)13(17)12(14)7-8-18-2/h4-6,9,12,16H,3,7-8,14H2,1-2H3/t12-/m0/s1
InChIKeyAIFKCIKOOIUCFU-LBPRGKRZSA-N
MW268.38 g/mol
LogP1.83
Rot. Bonds6

About (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 107734972) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide
PubChem CID107734972
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide
SMILESCCN(C(=O)[C@@H](N)CCSC)c1cccc(O)c1
InChIInChI=1S/C13H20N2O2S/c1-3-15(10-5-4-6-11(16)9-10)13(17)12(14)7-8-18-2/h4-6,9,12,16H,3,7-8,14H2,1-2H3/t12-/m0/s1
InChIKeyAIFKCIKOOIUCFU-LBPRGKRZSA-N
XLogP1.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-(N-ethyl-3-hydroxyanilino)-3-oxopropanoate
CID 107735006
6-amino-N-ethyl-N-(3-hydroxyphenyl)-2-methylheptanamide
CID 107734856
2-(aminomethyl)-N-ethyl-N-(3-hydroxyphenyl)pentanamide
CID 107734150
ethyl-(3-hydroxyphenyl)carbamic acid
CID 20544636
2-amino-N-ethyl-N-(3-hydroxyphenyl)acetamide
CID 107734970
(2S)-2-amino-N-methyl-N-(3-methylphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119280854
(2S)-2-amino-N-(3-hydroxyphenyl)-N-methylbutanamide
CID 107734784
N-ethyl-N-(3-hydroxyphenyl)-3-methylbutanamide
CID 107736260
2-amino-N-ethyl-5-methoxy-N-(3-methylphenyl)pentanamide
CID 81088935
methyl N-ethyl-N-(3-hydroxyphenyl)carbamate
CID 107734186
propan-2-yl N-ethyl-N-(3-hydroxyphenyl)carbamate
CID 107734181
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
CID 104907715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide (CID 107734972) is (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide is CCN(C(=O)[C@@H](N)CCSC)c1cccc(O)c1.
What is the InChIKey of (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is AIFKCIKOOIUCFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-15(10-5-4-6-11(16)9-10)13(17)12(14)7-8-18-2/h4-6,9,12,16H,3,7-8,14H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 268.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 107734972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).