4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid

C12H22N2O4 — CID 62969212

IUPAC4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)8-10(11(15)16)13-12(17)14-4-3-6-18-7-5-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyCBGJAUMKDXULDK-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds4

About 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid

4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid (PubChem CID 62969212) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
PubChem CID62969212
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(2)8-10(11(15)16)13-12(17)14-4-3-6-18-7-5-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyCBGJAUMKDXULDK-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340
(2R)-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 107566897
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 62967980
(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
CID 107827630
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
(2R)-4-methyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]pentanoic acid
CID 119363098
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967106
N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 110285714
(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
CID 107405656
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 78956516

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid (CID 62969212) is 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid is CC(C)CC(NC(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
The InChIKey is CBGJAUMKDXULDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)8-10(11(15)16)13-12(17)14-4-3-6-18-7-5-14/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid?
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 62969212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).