(2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid

C13H23NO4 — CID 119361049

IUPAC(2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCC1CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)O1
InChIInChI=1S/C13H23NO4/c1-4-9-5-6-11(18-9)12(15)14-10(13(16)17)7-8(2)3/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-,11?/m0/s1
InChIKeyJXOKVSKCMFWLFZ-YVNMAJEFSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds6

About (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119361049) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119361049
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCC1CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)O1
InChIInChI=1S/C13H23NO4/c1-4-9-5-6-11(18-9)12(15)14-10(13(16)17)7-8(2)3/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-,11?/m0/s1
InChIKeyJXOKVSKCMFWLFZ-YVNMAJEFSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
(2R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]pentanoic acid
CID 107564932
(2R,5S)-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]oxolane-2-carboxylic acid
CID 102944794
(2R,5S)-5-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944697
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
CID 81451503
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2R)-4-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)pentanoic acid
CID 103804245
3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597
(2S)-4-methyl-2-[[(1R,2S)-2-methylcyclohexanecarbonyl]amino]pentanoic acid
CID 40965426
(2S)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]pentanoic acid
CID 10538955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid (CID 119361049) is (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid is CCC1CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)O1.
What is the InChIKey of (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is JXOKVSKCMFWLFZ-YVNMAJEFSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-9-5-6-11(18-9)12(15)14-10(13(16)17)7-8(2)3/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t9?,10-,11?/m0/s1.
What are the key properties of (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethyloxolane-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).