3-(4-methylpentanoylamino)propanoic acid

C9H17NO3 — CID 28777700

IUPAC3-(4-methylpentanoylamino)propanoic acid
SMILESCC(C)CCC(=O)NCCC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)3-4-8(11)10-6-5-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyUFPGRPJPYVKQGH-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds6

About 3-(4-methylpentanoylamino)propanoic acid

3-(4-methylpentanoylamino)propanoic acid (PubChem CID 28777700) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(4-methylpentanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methylpentanoylamino)propanoic acid
PubChem CID28777700
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(4-methylpentanoylamino)propanoic acid
SMILESCC(C)CCC(=O)NCCC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)3-4-8(11)10-6-5-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyUFPGRPJPYVKQGH-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentanoylamino)propanoic acid?
The IUPAC name of 3-(4-methylpentanoylamino)propanoic acid (CID 28777700) is 3-(4-methylpentanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-methylpentanoylamino)propanoic acid?
The canonical SMILES for 3-(4-methylpentanoylamino)propanoic acid is CC(C)CCC(=O)NCCC(=O)O.
What is the InChIKey of 3-(4-methylpentanoylamino)propanoic acid?
The InChIKey is UFPGRPJPYVKQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)3-4-8(11)10-6-5-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(4-methylpentanoylamino)propanoic acid?
3-(4-methylpentanoylamino)propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentanoylamino)propanoic acid is sourced from PubChem (CID 28777700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).