N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide

C15H23NO3S — CID 103602258

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
SMILESCCC(CO)(CO)NC(=O)CCCSc1ccccc1
InChIInChI=1S/C15H23NO3S/c1-2-15(11-17,12-18)16-14(19)9-6-10-20-13-7-4-3-5-8-13/h3-5,7-8,17-18H,2,6,9-12H2,1H3,(H,16,19)
InChIKeyGNNUCKQZUOTXHR-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.81
Rot. Bonds9

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide (PubChem CID 103602258) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
PubChem CID103602258
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
SMILESCCC(CO)(CO)NC(=O)CCCSc1ccccc1
InChIInChI=1S/C15H23NO3S/c1-2-15(11-17,12-18)16-14(19)9-6-10-20-13-7-4-3-5-8-13/h3-5,7-8,17-18H,2,6,9-12H2,1H3,(H,16,19)
InChIKeyGNNUCKQZUOTXHR-UHFFFAOYSA-N
XLogP1.81
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.81
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

4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
2-ethyl-2-(methylamino)-5-phenylsulfanylpentan-1-ol
CID 106811106
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
CID 107847155
N-(2-ethylbutyl)-4-phenylsulfanylbutanamide
CID 115612600
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-[3-(aminomethyl)pentan-3-yl]-2-phenylsulfanylacetamide
CID 63887570
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
CID 65036802
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
CID 62523466
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylsulfanylpropanamide
CID 104630014

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide (CID 103602258) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide is CCC(CO)(CO)NC(=O)CCCSc1ccccc1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide?
The InChIKey is GNNUCKQZUOTXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-15(11-17,12-18)16-14(19)9-6-10-20-13-7-4-3-5-8-13/h3-5,7-8,17-18H,2,6,9-12H2,1H3,(H,16,19).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide has a molecular weight of 297.42 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 103602258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).