4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid

C17H23N3O4 — CID 122020332

IUPAC4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCCCNC(=O)C1CCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23N3O4/c21-15(13-3-1-4-13)18-9-2-10-19-17(24)20-11-12-5-7-14(8-6-12)16(22)23/h5-8,13H,1-4,9-11H2,(H,18,21)(H,22,23)(H2,19,20,24)
InChIKeyAEOTTWMJPJERRN-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.49
Rot. Bonds8

About 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid

4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid (PubChem CID 122020332) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
PubChem CID122020332
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCCCNC(=O)C1CCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23N3O4/c21-15(13-3-1-4-13)18-9-2-10-19-17(24)20-11-12-5-7-14(8-6-12)16(22)23/h5-8,13H,1-4,9-11H2,(H,18,21)(H,22,23)(H2,19,20,24)
InChIKeyAEOTTWMJPJERRN-UHFFFAOYSA-N
XLogP1.49
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.49
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-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
N-[3-[(1-phenylcyclopropyl)methylcarbamoylamino]propyl]cyclobutanecarboxamide
CID 71863002
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
N-benzylcyclobutanecarboxamide
CID 730128
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019796
4-[[(3,3-dibromocyclobutanecarbonyl)amino]methyl]benzoic acid
CID 167797220
N-[[4-(hydroxymethyl)phenyl]methyl]cyclobutanecarboxamide
CID 107231476
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid (CID 122020332) is 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid is O=C(NCCCNC(=O)C1CCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid?
The InChIKey is AEOTTWMJPJERRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-15(13-3-1-4-13)18-9-2-10-19-17(24)20-11-12-5-7-14(8-6-12)16(22)23/h5-8,13H,1-4,9-11H2,(H,18,21)(H,22,23)(H2,19,20,24).
What are the key properties of 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid?
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).