3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide

C15H24N2O2S — CID 106310884

IUPAC3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCCSCCCO)C(N)c1ccccc1
InChIInChI=1S/C15H24N2O2S/c1-12(14(16)13-6-3-2-4-7-13)15(19)17-8-11-20-10-5-9-18/h2-4,6-7,12,14,18H,5,8-11,16H2,1H3,(H,17,19)
InChIKeyNAFDHCFFKYUWLB-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.55
Rot. Bonds9

About 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide

3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide (PubChem CID 106310884) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide
PubChem CID106310884
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide
SMILESCC(C(=O)NCCSCCCO)C(N)c1ccccc1
InChIInChI=1S/C15H24N2O2S/c1-12(14(16)13-6-3-2-4-7-13)15(19)17-8-11-20-10-5-9-18/h2-4,6-7,12,14,18H,5,8-11,16H2,1H3,(H,17,19)
InChIKeyNAFDHCFFKYUWLB-UHFFFAOYSA-N
XLogP1.55
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.55
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
3-amino-N-(5-hydroxypentyl)-2-methyl-3-phenylpropanamide
CID 107317767
(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
CID 106310901
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213
N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929
3-amino-N-(5,5-dimethylhexyl)-2-methyl-3-phenylpropanamide
CID 119775743
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(4-methylphenyl)acetamide
CID 106313007
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methylbutanamide
CID 106310842
3-amino-N-(3-amino-2-hydroxy-3-oxopropyl)-2-methyl-3-phenylpropanamide
CID 106175749
3-amino-N-(4-methoxybutyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119722375
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 103767304

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide?
The IUPAC name of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide (CID 106310884) is 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide is CC(C(=O)NCCSCCCO)C(N)c1ccccc1.
What is the InChIKey of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide?
The InChIKey is NAFDHCFFKYUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-12(14(16)13-6-3-2-4-7-13)15(19)17-8-11-20-10-5-9-18/h2-4,6-7,12,14,18H,5,8-11,16H2,1H3,(H,17,19).
What are the key properties of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide?
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide has a molecular weight of 296.44 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 106310884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).