4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid

C16H27N3O4 — CID 122024453

IUPAC4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCNC(=O)C1CCC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H27N3O4/c20-14(11-3-1-4-11)17-9-2-10-18-16(23)19-13-7-5-12(6-8-13)15(21)22/h11-13H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)
InChIKeyKPQAJUOSOJUZTR-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.24
Rot. Bonds7

About 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122024453) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122024453
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCCCNC(=O)C1CCC1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H27N3O4/c20-14(11-3-1-4-11)17-9-2-10-18-16(23)19-13-7-5-12(6-8-13)15(21)22/h11-13H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)
InChIKeyKPQAJUOSOJUZTR-UHFFFAOYSA-N
XLogP1.24
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 79395809
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
3-[3-(ethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63041759
6-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]hexanoic acid
CID 119220217
4-(cyclobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63784542
N-[4-(cyclopropylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 84505349
1-cyclobutyl-3-(3-hydroxypropyl)urea
CID 115642270
cis-(1R,3S)-3-[(5-amino-5-oxopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114173693
N-[3-(cyclopentylamino)propyl]cyclobutanecarboxamide;hydrochloride
CID 115676200
4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106223186
3-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55236170

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122024453) is 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCCCNC(=O)C1CCC1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KPQAJUOSOJUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c20-14(11-3-1-4-11)17-9-2-10-18-16(23)19-13-7-5-12(6-8-13)15(21)22/h11-13H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23).
What are the key properties of 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).