(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide

C14H18N2O2S — CID 106427976

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide
SMILESC#CCSCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H18N2O2S/c1-2-8-19-9-7-16-14(18)13(15)10-11-3-5-12(17)6-4-11/h1,3-6,13,17H,7-10,15H2,(H,16,18)/t13-/m0/s1
InChIKeyRQMPIPRSAHWXAE-ZDUSSCGKSA-N
MW278.38 g/mol
LogP0.74
Rot. Bonds7

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

(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide (PubChem CID 106427976) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide
PubChem CID106427976
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide
SMILESC#CCSCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C14H18N2O2S/c1-2-8-19-9-7-16-14(18)13(15)10-11-3-5-12(17)6-4-11/h1,3-6,13,17H,7-10,15H2,(H,16,18)/t13-/m0/s1
InChIKeyRQMPIPRSAHWXAE-ZDUSSCGKSA-N
XLogP0.74
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106161295
(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-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
2-amino-3-(4-hydroxyphenyl)-N-(3-methylsulfanylbutyl)propanamide
CID 114350771
3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 104905430
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-sulfamoylethyl)propanamide
CID 61154717
2-amino-3-(4-hydroxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 76893887
2-amino-3-(4-hydroxyphenyl)-N-(4,4,4-trifluorobutyl)propanamide
CID 114350635
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
CID 104861427
(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-prop-2-ynylsulfanylethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide (CID 106427976) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide is C#CCSCCNC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide?
The InChIKey is RQMPIPRSAHWXAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-8-19-9-7-16-14(18)13(15)10-11-3-5-12(17)6-4-11/h1,3-6,13,17H,7-10,15H2,(H,16,18)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide has a molecular weight of 278.38 g/mol, XLogP of 0.74, 7 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-prop-2-ynylsulfanylethyl)propanamide is sourced from PubChem (CID 106427976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).