2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid

C15H16N2O3 — CID 115913879

IUPAC2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-3-12(13(18)19)17-14(20)15(8-9-15)10-4-6-11(16)7-5-10/h1,4-7,12H,3,8-9,16H2,(H,17,20)(H,18,19)
InChIKeyTWGVQMJWDRIZNQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.89
Rot. Bonds5

About 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid

2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid (PubChem CID 115913879) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid
PubChem CID115913879
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-3-12(13(18)19)17-14(20)15(8-9-15)10-4-6-11(16)7-5-10/h1,4-7,12H,3,8-9,16H2,(H,17,20)(H,18,19)
InChIKeyTWGVQMJWDRIZNQ-UHFFFAOYSA-N
XLogP0.89
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107824796
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 103930588
(2R)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930596
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930585
N-pent-4-yn-2-yl-1-phenylcyclopropane-1-carboxamide
CID 115661895
1-(4-aminophenyl)-N-(1-cyanobutan-2-yl)cyclopropane-1-carboxamide
CID 112558350
(2R)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-hydroxypropanoic acid
CID 80751083
(2R)-4-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-4-oxobutanoic acid
CID 107821490
1-(4-aminophenyl)-N-(3-methylpentan-2-yl)cyclopropane-1-carboxamide
CID 112558324
(2S)-4-hydroxy-2-[(1-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107822179
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid?
The IUPAC name of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid (CID 115913879) is 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid?
The canonical SMILES for 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid is C#CCC(NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid?
The InChIKey is TWGVQMJWDRIZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-12(13(18)19)17-14(20)15(8-9-15)10-4-6-11(16)7-5-10/h1,4-7,12H,3,8-9,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid?
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid is sourced from PubChem (CID 115913879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).