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

C16H22N2O3 — CID 115913511

IUPAC2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-3-4-13(14(19)20)18-15(21)16(9-10-16)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyBPUGTSJJEWORIF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.06
Rot. Bonds7

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

2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid (PubChem CID 115913511) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
PubChem CID115913511
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-2-3-4-13(14(19)20)18-15(21)16(9-10-16)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyBPUGTSJJEWORIF-UHFFFAOYSA-N
XLogP2.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107824796
(2S)-2-[(1-phenylcyclobutanecarbonyl)amino]hexanoic acid
CID 107144402
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid
CID 115913879
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 103930588
(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 120614850
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
(2R)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930596
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930585
1-(4-aminophenyl)-N-(1-methoxypentan-2-yl)cyclopropane-1-carboxamide
CID 115913721
1-(4-aminophenyl)-N-(3-methylpentan-2-yl)cyclopropane-1-carboxamide
CID 112558324

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid (CID 115913511) is 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid is CCCCC(NC(=O)C1(c2ccc(N)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid?
The InChIKey is BPUGTSJJEWORIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-4-13(14(19)20)18-15(21)16(9-10-16)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10,17H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid?
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.06, 7 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]hexanoic acid is sourced from PubChem (CID 115913511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).