2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid

C20H37NO4S — CID 167270604

IUPAC2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid
SMILESCC(C)SCC(NC(=O)CC(C)(C)CC(C)(C)CC(=O)C(C)C)C(=O)O
InChIInChI=1S/C20H37NO4S/c1-13(2)16(22)9-19(5,6)12-20(7,8)10-17(23)21-15(18(24)25)11-26-14(3)4/h13-15H,9-12H2,1-8H3,(H,21,23)(H,24,25)
InChIKeyBZYPLTJPWKQWIG-UHFFFAOYSA-N
MW387.59 g/mol
LogP4.15
Rot. Bonds12

About 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid

2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid (PubChem CID 167270604) has the molecular formula C20H37NO4S and a molecular weight of 387.59 g/mol. Its IUPAC name is 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid
PubChem CID167270604
Molecular FormulaC20H37NO4S
Molecular Weight387.59 g/mol
Exact Mass387.24
IUPAC Name2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid
SMILESCC(C)SCC(NC(=O)CC(C)(C)CC(C)(C)CC(=O)C(C)C)C(=O)O
InChIInChI=1S/C20H37NO4S/c1-13(2)16(22)9-19(5,6)12-20(7,8)10-17(23)21-15(18(24)25)11-26-14(3)4/h13-15H,9-12H2,1-8H3,(H,21,23)(H,24,25)
InChIKeyBZYPLTJPWKQWIG-UHFFFAOYSA-N
XLogP4.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid (CID 167270604) is 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid is CC(C)SCC(NC(=O)CC(C)(C)CC(C)(C)CC(=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid?
The InChIKey is BZYPLTJPWKQWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4S/c1-13(2)16(22)9-19(5,6)12-20(7,8)10-17(23)21-15(18(24)25)11-26-14(3)4/h13-15H,9-12H2,1-8H3,(H,21,23)(H,24,25).
What are the key properties of 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid?
2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid has a molecular weight of 387.59 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 167270604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).