3-[(azepane-2-carbonylamino)methyl]pentanoic acid

C13H24N2O3 — CID 81072934

IUPAC3-[(azepane-2-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CCCCCN1)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(8-12(16)17)9-15-13(18)11-6-4-3-5-7-14-11/h10-11,14H,2-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyAMDGTEQCNFYZBX-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.14
Rot. Bonds6

About 3-[(azepane-2-carbonylamino)methyl]pentanoic acid

3-[(azepane-2-carbonylamino)methyl]pentanoic acid (PubChem CID 81072934) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(azepane-2-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(azepane-2-carbonylamino)methyl]pentanoic acid
PubChem CID81072934
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(azepane-2-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CCCCCN1)CC(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(8-12(16)17)9-15-13(18)11-6-4-3-5-7-14-11/h10-11,14H,2-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyAMDGTEQCNFYZBX-UHFFFAOYSA-N
XLogP1.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-methyl-3-[[[(2S)-piperidine-2-carbonyl]amino]methyl]hexanoic acid
CID 103869655
N-(2-ethylhexyl)piperidine-2-carboxamide;hydrochloride
CID 119261605
3-methoxy-4-(piperidine-2-carbonylamino)butanoic acid
CID 103157185
3-(azepane-2-carbonylamino)-2-methylpropanoic acid
CID 64569148
4-ethyl-6-[[(2S)-piperidine-2-carbonyl]amino]hexanoic acid
CID 104914026
3-[(piperidine-4-carbonylamino)methyl]pentanoic acid
CID 81072442
3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
CID 81065341
N-(2-cyclopropylpropyl)azocane-2-carboxamide
CID 114240217
(2R)-N-(2-hydroxypentyl)piperidine-2-carboxamide
CID 103811163
N-(2-methoxypropyl)azepane-2-carboxamide
CID 102694927
(2R)-N-[2-(dimethylamino)propyl]piperidine-2-carboxamide
CID 103814112
2-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]butanoic acid
CID 65224542

Frequently Asked Questions

What is the IUPAC name of 3-[(azepane-2-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(azepane-2-carbonylamino)methyl]pentanoic acid (CID 81072934) is 3-[(azepane-2-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(azepane-2-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(azepane-2-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)C1CCCCCN1)CC(=O)O.
What is the InChIKey of 3-[(azepane-2-carbonylamino)methyl]pentanoic acid?
The InChIKey is AMDGTEQCNFYZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-10(8-12(16)17)9-15-13(18)11-6-4-3-5-7-14-11/h10-11,14H,2-9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(azepane-2-carbonylamino)methyl]pentanoic acid?
3-[(azepane-2-carbonylamino)methyl]pentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(azepane-2-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81072934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).