3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid

C15H29NO3 — CID 82323896

IUPAC3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)C(=O)C(CC)CC
InChIInChI=1S/C15H29NO3/c1-5-8-9-10-16(11-12(4)15(18)19)14(17)13(6-2)7-3/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyIXCPQNJMMHBMSG-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.16
Rot. Bonds10

About 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid

3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid (PubChem CID 82323896) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid
PubChem CID82323896
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid
SMILESCCCCCN(CC(C)C(=O)O)C(=O)C(CC)CC
InChIInChI=1S/C15H29NO3/c1-5-8-9-10-16(11-12(4)15(18)19)14(17)13(6-2)7-3/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyIXCPQNJMMHBMSG-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-carboxypropyl(2-ethylbutanoyl)amino]-2-methylpropanoic acid
CID 82323914
3-[2-ethylbutanoyl(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82323893
3-[butyl(propanoyl)amino]-2-methylpropanoic acid
CID 82323303
3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
3-[dibutylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 62853369
4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497775
3-[3-hydroxypropyl(2-methylpropanoyl)amino]-2-methylpropanoic acid
CID 82323660
3-[2-ethylhexanoyl(methyl)amino]-2-methylpropanoic acid
CID 55007969
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324480
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 82326382
2-[2-carboxypropyl(2-ethylbutanoyl)amino]butanoic acid
CID 82323920

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid (CID 82323896) is 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid is CCCCCN(CC(C)C(=O)O)C(=O)C(CC)CC.
What is the InChIKey of 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid?
The InChIKey is IXCPQNJMMHBMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-5-8-9-10-16(11-12(4)15(18)19)14(17)13(6-2)7-3/h12-13H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid?
3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid has a molecular weight of 271.40 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylbutanoyl(pentyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82323896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).