(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide

C15H24N2O2S — CID 106310901

IUPAC(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCCSCCCO
InChIInChI=1S/C15H24N2O2S/c16-14(8-7-13-5-2-1-3-6-13)15(19)17-9-12-20-11-4-10-18/h1-3,5-6,14,18H,4,7-12,16H2,(H,17,19)/t14-/m0/s1
InChIKeyAISXIYISRUVDOG-AWEZNQCLSA-N
MW296.44 g/mol
LogP1.18
Rot. Bonds10

About (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide

(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide (PubChem CID 106310901) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
PubChem CID106310901
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
SMILESN[C@@H](CCc1ccccc1)C(=O)NCCSCCCO
InChIInChI=1S/C15H24N2O2S/c16-14(8-7-13-5-2-1-3-6-13)15(19)17-9-12-20-11-4-10-18/h1-3,5-6,14,18H,4,7-12,16H2,(H,17,19)/t14-/m0/s1
InChIKeyAISXIYISRUVDOG-AWEZNQCLSA-N
XLogP1.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-phenylacetamide
CID 114171939
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]pentanamide
CID 103950544
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenylpropanamide
CID 103767427
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide
CID 106310884
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
CID 106161296
(2S)-2-amino-N-(2-phenylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68935168
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10388888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide (CID 106310901) is (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide is N[C@@H](CCc1ccccc1)C(=O)NCCSCCCO.
What is the InChIKey of (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide?
The InChIKey is AISXIYISRUVDOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N2O2S/c16-14(8-7-13-5-2-1-3-6-13)15(19)17-9-12-20-11-4-10-18/h1-3,5-6,14,18H,4,7-12,16H2,(H,17,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide?
(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide has a molecular weight of 296.44 g/mol, XLogP of 1.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide is sourced from PubChem (CID 106310901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).