3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid

C13H26N2O3 — CID 122011161

IUPAC3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
SMILESCC(CCNC(=O)NCCC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-10(9-13(2,3)4)5-7-14-12(18)15-8-6-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyNPTSFGIPVAXYOC-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.22
Rot. Bonds7

About 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid

3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid (PubChem CID 122011161) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
PubChem CID122011161
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
SMILESCC(CCNC(=O)NCCC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-10(9-13(2,3)4)5-7-14-12(18)15-8-6-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyNPTSFGIPVAXYOC-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid (CID 122011161) is 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid is CC(CCNC(=O)NCCC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid?
The InChIKey is NPTSFGIPVAXYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-10(9-13(2,3)4)5-7-14-12(18)15-8-6-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid?
3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid is sourced from PubChem (CID 122011161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).