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

C13H24N2O4 — CID 62967281

IUPAC4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCC1CN(C(=O)NC(C)(C)CCC(=O)O)CCCO1
InChIInChI=1S/C13H24N2O4/c1-10-9-15(7-4-8-19-10)12(18)14-13(2,3)6-5-11(16)17/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQGNCZJUAQPYBJO-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.45
Rot. Bonds4

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

4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (PubChem CID 62967281) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
PubChem CID62967281
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
SMILESCC1CN(C(=O)NC(C)(C)CCC(=O)O)CCCO1
InChIInChI=1S/C13H24N2O4/c1-10-9-15(7-4-8-19-10)12(18)14-13(2,3)6-5-11(16)17/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQGNCZJUAQPYBJO-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

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

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Related Compounds

2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 55139798
4-methyl-4-(morpholine-4-carbonylamino)pentanoic acid
CID 62050012
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid
CID 62047614
3-hydroxy-3-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]butanoic acid
CID 66001043
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 63549164
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 62061706
4-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoic acid
CID 104968032
(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 62968335
4-methyl-4-[(4-propylpiperidine-1-carbonyl)amino]pentanoic acid
CID 62206502
3-[[(2-methyl-1,4-oxazepane-4-carbonyl)amino]methyl]pentanoic acid
CID 81070041
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid (CID 62967281) is 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is CC1CN(C(=O)NC(C)(C)CCC(=O)O)CCCO1.
What is the InChIKey of 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
The InChIKey is QGNCZJUAQPYBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10-9-15(7-4-8-19-10)12(18)14-13(2,3)6-5-11(16)17/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid?
4-methyl-4-[(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 4-methyl-4-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 62967281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).