2-(2-propylpentanoylamino)butanedioic acid

C12H21NO5 — CID 82985290

IUPAC2-(2-propylpentanoylamino)butanedioic acid
SMILESCCCC(CCC)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21NO5/c1-3-5-8(6-4-2)11(16)13-9(12(17)18)7-10(14)15/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeySFZNTPULDIKSKY-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.25
Rot. Bonds9

About 2-(2-propylpentanoylamino)butanedioic acid

2-(2-propylpentanoylamino)butanedioic acid (PubChem CID 82985290) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(2-propylpentanoylamino)butanedioic acid.

Molecular Properties

Compound Name2-(2-propylpentanoylamino)butanedioic acid
PubChem CID82985290
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-(2-propylpentanoylamino)butanedioic acid
SMILESCCCC(CCC)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H21NO5/c1-3-5-8(6-4-2)11(16)13-9(12(17)18)7-10(14)15/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeySFZNTPULDIKSKY-UHFFFAOYSA-N
XLogP1.25
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-(2-propylpentanoylamino)butanoic acid
CID 107822514
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
(2R)-2-[2-(aminomethyl)pentanoylamino]-3-hydroxypropanoic acid
CID 80750422
(2S)-3-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984626
(2S)-2-propylbutanedioic acid
CID 12648185
3-(ethylcarbamoyl)hexanoic acid
CID 112515142
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
2-[2-(aminomethyl)pentanoylamino]-3-methoxypropanoic acid
CID 81077823
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-propylpentanamide
CID 82983954

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylpentanoylamino)butanedioic acid?
The IUPAC name of 2-(2-propylpentanoylamino)butanedioic acid (CID 82985290) is 2-(2-propylpentanoylamino)butanedioic acid.
What is the SMILES notation for 2-(2-propylpentanoylamino)butanedioic acid?
The canonical SMILES for 2-(2-propylpentanoylamino)butanedioic acid is CCCC(CCC)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-propylpentanoylamino)butanedioic acid?
The InChIKey is SFZNTPULDIKSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-5-8(6-4-2)11(16)13-9(12(17)18)7-10(14)15/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-(2-propylpentanoylamino)butanedioic acid?
2-(2-propylpentanoylamino)butanedioic acid has a molecular weight of 259.30 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylpentanoylamino)butanedioic acid is sourced from PubChem (CID 82985290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).