3-(azepane-2-carbonylamino)-2-methylpropanoic acid

C11H20N2O3 — CID 64569148

IUPAC3-(azepane-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)C1CCCCCN1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-8(11(15)16)7-13-10(14)9-5-3-2-4-6-12-9/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeySVPYTVZQUSQKLE-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.36
Rot. Bonds4

About 3-(azepane-2-carbonylamino)-2-methylpropanoic acid

3-(azepane-2-carbonylamino)-2-methylpropanoic acid (PubChem CID 64569148) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(azepane-2-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(azepane-2-carbonylamino)-2-methylpropanoic acid
PubChem CID64569148
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-(azepane-2-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)C1CCCCCN1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-8(11(15)16)7-13-10(14)9-5-3-2-4-6-12-9/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeySVPYTVZQUSQKLE-UHFFFAOYSA-N
XLogP0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclopropylpropyl)azocane-2-carboxamide
CID 114240217
N-(2-methoxypropyl)azepane-2-carboxamide
CID 102694927
(2S)-N-(2-methoxypropyl)piperidine-2-carboxamide
CID 102695060
N-(2-aminopropyl)piperidine-2-carboxamide;hydrochloride
CID 130685962
2-methoxy-3-(piperidine-2-carbonylamino)propanoic acid
CID 106109025
(2R)-N-[2-(dimethylamino)propyl]piperidine-2-carboxamide
CID 103814112
(2R)-N-(2-hydroxy-4-methylpentyl)piperidine-2-carboxamide
CID 103812099
4,4-dimethyl-2-[(piperidine-2-carbonylamino)methyl]pentanoic acid
CID 107475538
4-methyl-5-(piperidine-2-carbonylamino)pentanoic acid
CID 82688811
N-[2-(2-methylpropanoylamino)ethyl]azepane-2-carboxamide
CID 64564235
3-[(azepane-2-carbonylamino)methyl]pentanoic acid
CID 81072934
2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid
CID 82908166

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-2-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(azepane-2-carbonylamino)-2-methylpropanoic acid (CID 64569148) is 3-(azepane-2-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(azepane-2-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(azepane-2-carbonylamino)-2-methylpropanoic acid is CC(CNC(=O)C1CCCCCN1)C(=O)O.
What is the InChIKey of 3-(azepane-2-carbonylamino)-2-methylpropanoic acid?
The InChIKey is SVPYTVZQUSQKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(11(15)16)7-13-10(14)9-5-3-2-4-6-12-9/h8-9,12H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(azepane-2-carbonylamino)-2-methylpropanoic acid?
3-(azepane-2-carbonylamino)-2-methylpropanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-2-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 64569148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).