4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid

C13H24N2O4 — CID 62967106

IUPAC4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)N1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)7-11(12(16)17)14-13(18)15-5-4-6-19-10(3)8-15/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyOTVIFDFJCXTGFB-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds4

About 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid

4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (PubChem CID 62967106) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
PubChem CID62967106
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCC(C)CC(NC(=O)N1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)7-11(12(16)17)14-13(18)15-5-4-6-19-10(3)8-15/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyOTVIFDFJCXTGFB-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 62968335
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61438947
(2R)-2-[(3,4-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 104874475
(2S)-2-[(3-ethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61203541
(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61185431
(2S)-2-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 167135155
(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 78956516
(2R)-4-methyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 78944969
(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonylamino)-4-methylpentanoic acid
CID 79943683
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (CID 62967106) is 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is CC(C)CC(NC(=O)N1CCCOC(C)C1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The InChIKey is OTVIFDFJCXTGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)7-11(12(16)17)14-13(18)15-5-4-6-19-10(3)8-15/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 62967106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).