2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid

C12H23NO3 — CID 115731040

IUPAC2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
SMILESCCC(NC(=O)CC(CC)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-9(8(3)4)7-11(14)13-10(6-2)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyOFOKPDSPAKAKMX-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds7

About 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid

2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid (PubChem CID 115731040) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
PubChem CID115731040
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
SMILESCCC(NC(=O)CC(CC)C(C)C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-9(8(3)4)7-11(14)13-10(6-2)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyOFOKPDSPAKAKMX-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
CID 120692564
2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]butanoic acid
CID 119223676
2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 43387357
2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid
CID 119187457
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
2-[(1-hydroxy-2-methylpropyl)amino]butanoic acid
CID 88507731
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
(2S)-2-[(5-amino-4-methylpentanoyl)amino]butanoic acid
CID 82689262
2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid
CID 115731084
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
2-[[2-(2-methylpropylsulfonyl)acetyl]amino]butanoic acid
CID 119223785

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid?
The IUPAC name of 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid (CID 115731040) is 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid?
The canonical SMILES for 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid is CCC(NC(=O)CC(CC)C(C)C)C(=O)O.
What is the InChIKey of 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid?
The InChIKey is OFOKPDSPAKAKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-9(8(3)4)7-11(14)13-10(6-2)12(15)16/h8-10H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid?
2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid is sourced from PubChem (CID 115731040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).