(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide

C14H22N2O3S — CID 61164985

IUPAC(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide
SMILESCCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1CO
InChIInChI=1S/C14H22N2O3S/c1-3-19-13-5-4-11(8-10(13)9-17)16-14(18)12(15)6-7-20-2/h4-5,8,12,17H,3,6-7,9,15H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyYJBDQAZZEVNSPW-LBPRGKRZSA-N
MW298.41 g/mol
LogP1.60
Rot. Bonds8

About (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide (PubChem CID 61164985) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide
PubChem CID61164985
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide
SMILESCCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1CO
InChIInChI=1S/C14H22N2O3S/c1-3-19-13-5-4-11(8-10(13)9-17)16-14(18)12(15)6-7-20-2/h4-5,8,12,17H,3,6-7,9,15H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyYJBDQAZZEVNSPW-LBPRGKRZSA-N
XLogP1.60
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119286170
2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880153
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2,2-difluoroacetamide
CID 103513891
(2S)-2-amino-N-(2-ethoxyphenyl)-4-methylsulfanylbutanamide
CID 22691913
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79201568
2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide
CID 54880127
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119334441
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
(2S)-2-amino-N-(3,4-diethoxyphenyl)hexanamide
CID 103830950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide (CID 61164985) is (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide is CCOc1ccc(NC(=O)[C@@H](N)CCSC)cc1CO.
What is the InChIKey of (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide?
The InChIKey is YJBDQAZZEVNSPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-19-13-5-4-11(8-10(13)9-17)16-14(18)12(15)6-7-20-2/h4-5,8,12,17H,3,6-7,9,15H2,1-2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide has a molecular weight of 298.41 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 61164985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).