N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide

C15H31NO3S2 — CID 134490228

IUPACN-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide
SMILESCCCSCC(CCC(=O)NC(C)(CO)CO)SCCC
InChIInChI=1S/C15H31NO3S2/c1-4-8-20-10-13(21-9-5-2)6-7-14(19)16-15(3,11-17)12-18/h13,17-18H,4-12H2,1-3H3,(H,16,19)
InChIKeyXJEVRRYJSYRUIH-UHFFFAOYSA-N
MW337.55 g/mol
LogP2.28
Rot. Bonds13

About N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide

N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide (PubChem CID 134490228) has the molecular formula C15H31NO3S2 and a molecular weight of 337.55 g/mol. Its IUPAC name is N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide
PubChem CID134490228
Molecular FormulaC15H31NO3S2
Molecular Weight337.55 g/mol
Exact Mass337.17
IUPAC NameN-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide
SMILESCCCSCC(CCC(=O)NC(C)(CO)CO)SCCC
InChIInChI=1S/C15H31NO3S2/c1-4-8-20-10-13(21-9-5-2)6-7-14(19)16-15(3,11-17)12-18/h13,17-18H,4-12H2,1-3H3,(H,16,19)
InChIKeyXJEVRRYJSYRUIH-UHFFFAOYSA-N
XLogP2.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide?
The IUPAC name of N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide (CID 134490228) is N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide.
What is the SMILES notation for N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide?
The canonical SMILES for N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide is CCCSCC(CCC(=O)NC(C)(CO)CO)SCCC.
What is the InChIKey of N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide?
The InChIKey is XJEVRRYJSYRUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S2/c1-4-8-20-10-13(21-9-5-2)6-7-14(19)16-15(3,11-17)12-18/h13,17-18H,4-12H2,1-3H3,(H,16,19).
What are the key properties of N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide?
N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide has a molecular weight of 337.55 g/mol, XLogP of 2.28, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,5-bis(propylsulfanyl)pentanamide is sourced from PubChem (CID 134490228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).