4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid

C13H23NO4 — CID 120516078

IUPAC4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C1CCOC(C)C1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)6-11(13(16)17)14-12(15)10-4-5-18-9(3)7-10/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRQVOGSKQJXCFHV-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds5

About 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid

4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid (PubChem CID 120516078) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
PubChem CID120516078
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)C1CCOC(C)C1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)6-11(13(16)17)14-12(15)10-4-5-18-9(3)7-10/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRQVOGSKQJXCFHV-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
(2S)-4-methyl-2-[(2-methylpiperidine-4-carbonyl)amino]pentanoic acid
CID 106739654
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
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
(2S)-2-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 104979103
(2R)-2-[[(2R,4R)-2-methyloxane-4-carbonyl]amino]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
CID 129469596
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
CID 81451503

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid (CID 120516078) is 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid is CC(C)CC(NC(=O)C1CCOC(C)C1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid?
The InChIKey is RQVOGSKQJXCFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)6-11(13(16)17)14-12(15)10-4-5-18-9(3)7-10/h8-11H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid?
4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyloxane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 120516078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).