2-[pent-4-enoyl(pentyl)amino]acetic acid

C12H21NO3 — CID 142490934

IUPAC2-[pent-4-enoyl(pentyl)amino]acetic acid
SMILESC=CCCC(=O)N(CCCCC)CC(=O)O
InChIInChI=1S/C12H21NO3/c1-3-5-7-9-13(10-12(15)16)11(14)8-6-4-2/h4H,2-3,5-10H2,1H3,(H,15,16)
InChIKeyOKMUXCZEUBHRRJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.06
Rot. Bonds9

About 2-[pent-4-enoyl(pentyl)amino]acetic acid

2-[pent-4-enoyl(pentyl)amino]acetic acid (PubChem CID 142490934) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[pent-4-enoyl(pentyl)amino]acetic acid.

Molecular Properties

Compound Name2-[pent-4-enoyl(pentyl)amino]acetic acid
PubChem CID142490934
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[pent-4-enoyl(pentyl)amino]acetic acid
SMILESC=CCCC(=O)N(CCCCC)CC(=O)O
InChIInChI=1S/C12H21NO3/c1-3-5-7-9-13(10-12(15)16)11(14)8-6-4-2/h4H,2-3,5-10H2,1H3,(H,15,16)
InChIKeyOKMUXCZEUBHRRJ-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[pent-4-enoyl(pentyl)amino]acetic acid?
The IUPAC name of 2-[pent-4-enoyl(pentyl)amino]acetic acid (CID 142490934) is 2-[pent-4-enoyl(pentyl)amino]acetic acid.
What is the SMILES notation for 2-[pent-4-enoyl(pentyl)amino]acetic acid?
The canonical SMILES for 2-[pent-4-enoyl(pentyl)amino]acetic acid is C=CCCC(=O)N(CCCCC)CC(=O)O.
What is the InChIKey of 2-[pent-4-enoyl(pentyl)amino]acetic acid?
The InChIKey is OKMUXCZEUBHRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-7-9-13(10-12(15)16)11(14)8-6-4-2/h4H,2-3,5-10H2,1H3,(H,15,16).
What are the key properties of 2-[pent-4-enoyl(pentyl)amino]acetic acid?
2-[pent-4-enoyl(pentyl)amino]acetic acid has a molecular weight of 227.30 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pent-4-enoyl(pentyl)amino]acetic acid is sourced from PubChem (CID 142490934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).