2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide

C15H22N2O3S — CID 110177787

IUPAC2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide
SMILESCC(=O)NC(CCS)C(=O)NC(C)C(O)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-10(14(19)12-6-4-3-5-7-12)16-15(20)13(8-9-21)17-11(2)18/h3-7,10,13-14,19,21H,8-9H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyXGAXZQBILZELKY-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.05
Rot. Bonds7

About 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide

2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide (PubChem CID 110177787) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide
PubChem CID110177787
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide
SMILESCC(=O)NC(CCS)C(=O)NC(C)C(O)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-10(14(19)12-6-4-3-5-7-12)16-15(20)13(8-9-21)17-11(2)18/h3-7,10,13-14,19,21H,8-9H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyXGAXZQBILZELKY-UHFFFAOYSA-N
XLogP1.05
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide?
The IUPAC name of 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide (CID 110177787) is 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide.
What is the SMILES notation for 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide?
The canonical SMILES for 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide is CC(=O)NC(CCS)C(=O)NC(C)C(O)c1ccccc1.
What is the InChIKey of 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide?
The InChIKey is XGAXZQBILZELKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(14(19)12-6-4-3-5-7-12)16-15(20)13(8-9-21)17-11(2)18/h3-7,10,13-14,19,21H,8-9H2,1-2H3,(H,16,20)(H,17,18).
What are the key properties of 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide?
2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide has a molecular weight of 310.42 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide is sourced from PubChem (CID 110177787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).