2-(azepane-1-carbonylamino)-3-methoxypropanoic acid

C11H20N2O4 — CID 81077084

IUPAC2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-17-8-9(10(14)15)12-11(16)13-6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyHZGIHJFPJMSSAF-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.67
Rot. Bonds4

About 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid

2-(azepane-1-carbonylamino)-3-methoxypropanoic acid (PubChem CID 81077084) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
PubChem CID81077084
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-17-8-9(10(14)15)12-11(16)13-6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyHZGIHJFPJMSSAF-UHFFFAOYSA-N
XLogP0.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619
2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
CID 81076676
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
3-methoxy-2-[(4-methoxypiperidine-1-carbonyl)amino]propanoic acid
CID 81084937
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 81115148
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
3-methoxy-2-[(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 103262728
3-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536327
3-methoxy-2-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)carbamoyl]amino]propanoic acid
CID 81086138
2-[(1-carbamoylpiperidine-3-carbonyl)amino]-3-methoxypropanoic acid
CID 81077471
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methoxypropanoic acid
CID 81084776

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid (CID 81077084) is 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid is COCC(NC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid?
The InChIKey is HZGIHJFPJMSSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-17-8-9(10(14)15)12-11(16)13-6-4-2-3-5-7-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid?
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81077084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).