3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid

C16H31NO3S — CID 153403414

IUPAC3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid
SMILESCC(C)NC(=O)C(CC(C)(C)C)C(C)(C)SCCC(=O)O
InChIInChI=1S/C16H31NO3S/c1-11(2)17-14(20)12(10-15(3,4)5)16(6,7)21-9-8-13(18)19/h11-12H,8-10H2,1-7H3,(H,17,20)(H,18,19)
InChIKeyKSLROCHCLVBZSC-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.55
Rot. Bonds8

About 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid

3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid (PubChem CID 153403414) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid
PubChem CID153403414
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid
SMILESCC(C)NC(=O)C(CC(C)(C)C)C(C)(C)SCCC(=O)O
InChIInChI=1S/C16H31NO3S/c1-11(2)17-14(20)12(10-15(3,4)5)16(6,7)21-9-8-13(18)19/h11-12H,8-10H2,1-7H3,(H,17,20)(H,18,19)
InChIKeyKSLROCHCLVBZSC-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid (CID 153403414) is 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid is CC(C)NC(=O)C(CC(C)(C)C)C(C)(C)SCCC(=O)O.
What is the InChIKey of 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid?
The InChIKey is KSLROCHCLVBZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-11(2)17-14(20)12(10-15(3,4)5)16(6,7)21-9-8-13(18)19/h11-12H,8-10H2,1-7H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid?
3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid has a molecular weight of 317.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5,5-trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 153403414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).