2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid

C15H20N2O3 — CID 115344383

IUPAC2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)/C=C/c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-3-12(15(19)20)10-17-14(18)9-6-11-4-7-13(16)8-5-11/h4-9,12H,2-3,10,16H2,1H3,(H,17,18)(H,19,20)/b9-6+
InChIKeyMKDOCSDKFRCFNW-RMKNXTFCSA-N
MW276.34 g/mol
LogP1.90
Rot. Bonds7

About 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid

2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid (PubChem CID 115344383) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
PubChem CID115344383
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)/C=C/c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-3-12(15(19)20)10-17-14(18)9-6-11-4-7-13(16)8-5-11/h4-9,12H,2-3,10,16H2,1H3,(H,17,18)(H,19,20)/b9-6+
InChIKeyMKDOCSDKFRCFNW-RMKNXTFCSA-N
XLogP1.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
5-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82688209
2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
CID 77061287
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430395
2-[[3-(4-aminophenyl)butanoylamino]methyl]pentanoic acid
CID 104502735
2-[[3-(5-bromo-2-fluorophenyl)prop-2-enoylamino]methyl]pentanoic acid
CID 77061218
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
(E)-3-(4-aminophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 115344367
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931

Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid (CID 115344383) is 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid is CCCC(CNC(=O)/C=C/c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
The InChIKey is MKDOCSDKFRCFNW-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-12(15(19)20)10-17-14(18)9-6-11-4-7-13(16)8-5-11/h4-9,12H,2-3,10,16H2,1H3,(H,17,18)(H,19,20)/b9-6+.
What are the key properties of 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid?
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 115344383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).