(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide

C13H20N2O2S — CID 104861427

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
SMILESCSC(C)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C13H20N2O2S/c1-9(18-2)8-15-13(17)12(14)7-10-3-5-11(16)6-4-10/h3-6,9,12,16H,7-8,14H2,1-2H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyYGYPVNFEGAOPHI-ACGXKRRESA-N
MW268.38 g/mol
LogP1.13
Rot. Bonds6

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide (PubChem CID 104861427) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
PubChem CID104861427
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
SMILESCSC(C)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C13H20N2O2S/c1-9(18-2)8-15-13(17)12(14)7-10-3-5-11(16)6-4-10/h3-6,9,12,16H,7-8,14H2,1-2H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyYGYPVNFEGAOPHI-ACGXKRRESA-N
XLogP1.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide
CID 114350771
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 104905456
(2R)-2-amino-N-(2,3-dihydroxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104905303
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
2-amino-N-(2-hydroxypentyl)-3-(4-hydroxyphenyl)propanamide
CID 114350775
3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid
CID 106108909
2-amino-N-(2-ethyl-4-hydroxybutyl)-3-(4-hydroxyphenyl)propanamide
CID 114350596
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide (CID 104861427) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide is CSC(C)CNC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide?
The InChIKey is YGYPVNFEGAOPHI-ACGXKRRESA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(18-2)8-15-13(17)12(14)7-10-3-5-11(16)6-4-10/h3-6,9,12,16H,7-8,14H2,1-2H3,(H,15,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide has a molecular weight of 268.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 104861427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).