2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid

C13H24N2O4 — CID 81078641

IUPAC2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-7-3-6-11(13(17)18)15-12(16)9-4-2-5-10(14)8-9/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyNSQORIFBFSTUTK-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.50
Rot. Bonds7

About 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid

2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid (PubChem CID 81078641) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid
PubChem CID81078641
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-7-3-6-11(13(17)18)15-12(16)9-4-2-5-10(14)8-9/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyNSQORIFBFSTUTK-UHFFFAOYSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
3-amino-N-(4-methoxybutan-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119765560
6-[(3-aminocyclohexanecarbonyl)amino]-2-methylheptanoic acid
CID 65286189
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
2-[(4-aminocyclohexanecarbonyl)amino]-4-methoxybutanoic acid
CID 55076337
2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
(2R)-2-[(3-aminocyclopentanecarbonyl)amino]hexanedioic acid
CID 107835514
5-methoxy-2-(thiolane-3-carbonylamino)pentanoic acid
CID 81077225
3-amino-N-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119693905
1-(3-aminocyclohexyl)-4-methoxy-2-methylbutan-1-one
CID 116568865
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid (CID 81078641) is 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid is COCCCC(NC(=O)C1CCCC(N)C1)C(=O)O.
What is the InChIKey of 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid?
The InChIKey is NSQORIFBFSTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-19-7-3-6-11(13(17)18)15-12(16)9-4-2-5-10(14)8-9/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid?
2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81078641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).