2-(1,4-oxazepane-4-carbonylamino)hexanoic acid

C12H22N2O4 — CID 62967980

IUPAC2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-3-5-10(11(15)16)13-12(17)14-6-4-8-18-9-7-14/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyMAMLIQNFUYTMRL-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.06
Rot. Bonds5

About 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid

2-(1,4-oxazepane-4-carbonylamino)hexanoic acid (PubChem CID 62967980) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
PubChem CID62967980
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
SMILESCCCCC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-2-3-5-10(11(15)16)13-12(17)14-6-4-8-18-9-7-14/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyMAMLIQNFUYTMRL-UHFFFAOYSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.06
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
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
(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
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412
(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]hexanoic acid
CID 107145596
(2S)-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107146710
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]hexanoic acid
CID 103082201
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
The IUPAC name of 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid (CID 62967980) is 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid.
What is the SMILES notation for 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
The canonical SMILES for 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid is CCCCC(NC(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
The InChIKey is MAMLIQNFUYTMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-2-3-5-10(11(15)16)13-12(17)14-6-4-8-18-9-7-14/h10H,2-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid?
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepane-4-carbonylamino)hexanoic acid is sourced from PubChem (CID 62967980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).