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

C13H24N2O4 — CID 55139798

IUPAC2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)N1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-6-13(3,11(16)17)14-12(18)15-7-5-8-19-10(2)9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyXIWBSCHWEXUURD-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.45
Rot. Bonds4

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

2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (PubChem CID 55139798) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
PubChem CID55139798
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)N1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-6-13(3,11(16)17)14-12(18)15-7-5-8-19-10(2)9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyXIWBSCHWEXUURD-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US20250161321, Example 5
CID 169080270
methyl (2S)-2-[(4S,5S,6R)-5,6-dihydroxy-2-oxo-4-propan-2-yl-1,3-diazepan-1-yl]-4-methylpentanoate
CID 12157754
Methyl 2-(1,4-oxazepane-4-carbonylamino)pentanoate
CID 69570955
5,5-Dimethyl-2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 169765994
(2S)-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid
CID 945507
(2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid
CID 945508
(2S)-2-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid
CID 945509
N-{[3-(propan-2-yloxy)propyl]carbamoyl}-L-leucine
CID 1979198
2-[(2,6-Dimethylmorpholine-4-carbonyl)amino]-4-methylpentanoic acid
CID 4266750
4-Methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
2-[[1-Methoxypropan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
CID 54946892
(2S)-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54947939

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (CID 55139798) is 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is CCCC(C)(NC(=O)N1CCCOC(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The InChIKey is XIWBSCHWEXUURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-6-13(3,11(16)17)14-12(18)15-7-5-8-19-10(2)9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 55139798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).