2,4-dimethyl-3-(pentanoylamino)pentanoic acid

C12H23NO3 — CID 87726782

IUPAC2,4-dimethyl-3-(pentanoylamino)pentanoic acid
SMILESCCCCC(=O)NC(C(C)C)C(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-6-7-10(14)13-11(8(2)3)9(4)12(15)16/h8-9,11H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyMFRQQTMMIVYFDC-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds7

About 2,4-dimethyl-3-(pentanoylamino)pentanoic acid

2,4-dimethyl-3-(pentanoylamino)pentanoic acid (PubChem CID 87726782) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2,4-dimethyl-3-(pentanoylamino)pentanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-3-(pentanoylamino)pentanoic acid
PubChem CID87726782
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2,4-dimethyl-3-(pentanoylamino)pentanoic acid
SMILESCCCCC(=O)NC(C(C)C)C(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-5-6-7-10(14)13-11(8(2)3)9(4)12(15)16/h8-9,11H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyMFRQQTMMIVYFDC-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

molecular hydrogen;N-propan-2-ylpentanamide
CID 167520420
2-(hexanoylamino)propanoic acid
CID 2828500
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
3-ethyl-2-(pentanoylamino)pentanoic acid
CID 115730836
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
1,1'-biphenyl;(2S)-3-methyl-2-(pentanoylamino)butanoic acid
CID 174536151
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
methyl 2-(pentanoylamino)propanoate
CID 541659
2-hydroxy-2-(octanoylamino)acetic acid
CID 45122268

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(pentanoylamino)pentanoic acid?
The IUPAC name of 2,4-dimethyl-3-(pentanoylamino)pentanoic acid (CID 87726782) is 2,4-dimethyl-3-(pentanoylamino)pentanoic acid.
What is the SMILES notation for 2,4-dimethyl-3-(pentanoylamino)pentanoic acid?
The canonical SMILES for 2,4-dimethyl-3-(pentanoylamino)pentanoic acid is CCCCC(=O)NC(C(C)C)C(C)C(=O)O.
What is the InChIKey of 2,4-dimethyl-3-(pentanoylamino)pentanoic acid?
The InChIKey is MFRQQTMMIVYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-6-7-10(14)13-11(8(2)3)9(4)12(15)16/h8-9,11H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2,4-dimethyl-3-(pentanoylamino)pentanoic acid?
2,4-dimethyl-3-(pentanoylamino)pentanoic 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 2,4-dimethyl-3-(pentanoylamino)pentanoic acid is sourced from PubChem (CID 87726782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).