3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid

C17H22N2O4 — CID 119252599

IUPAC3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1
InChIInChI=1S/C17H22N2O4/c20-15(2-1-11-18-17(23)13-6-7-13)19-14-8-3-12(4-9-14)5-10-16(21)22/h3-4,8-9,13H,1-2,5-7,10-11H2,(H,18,23)(H,19,20)(H,21,22)
InChIKeyHFSNPCNIHDJGFQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.95
Rot. Bonds9

About 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid

3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid (PubChem CID 119252599) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
PubChem CID119252599
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1
InChIInChI=1S/C17H22N2O4/c20-15(2-1-11-18-17(23)13-6-7-13)19-14-8-3-12(4-9-14)5-10-16(21)22/h3-4,8-9,13H,1-2,5-7,10-11H2,(H,18,23)(H,19,20)(H,21,22)
InChIKeyHFSNPCNIHDJGFQ-UHFFFAOYSA-N
XLogP1.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224615
4-[3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropyl]benzoic acid
CID 119180032
N-[4-[4-(methylamino)butanoylamino]phenyl]cyclopropanecarboxamide
CID 61251881
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
N-[4-(4-hydroxybutanoylamino)phenyl]cyclopropanecarboxamide
CID 79193047
N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
4-[2-(4-acetamidophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673195
N-[4-(3-chloroanilino)-4-oxobutyl]cyclopropanecarboxamide
CID 39887824
3-[4-(cyclopropanecarbonylamino)anilino]-3-oxopropanoic acid
CID 62232243
N-[2-(3-phenylpropanoylamino)ethyl]cyclopropanecarboxamide
CID 51165684
N-[4-(6-aminohexanoylamino)phenyl]cyclopropanecarboxamide
CID 61254205

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid (CID 119252599) is 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1.
What is the InChIKey of 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid?
The InChIKey is HFSNPCNIHDJGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-15(2-1-11-18-17(23)13-6-7-13)19-14-8-3-12(4-9-14)5-10-16(21)22/h3-4,8-9,13H,1-2,5-7,10-11H2,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid?
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 119252599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).