2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid

C16H18N2O3 — CID 43469811

IUPAC2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)/C=C/c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-2-3-7-14(16(20)21)18-15(19)9-8-12-5-4-6-13(10-12)11-17/h4-6,8-10,14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/b9-8+
InChIKeySNEMCGLUFHBTOW-CMDGGOBGSA-N
MW286.33 g/mol
LogP2.33
Rot. Bonds7

About 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid

2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 43469811) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID43469811
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)/C=C/c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-2-3-7-14(16(20)21)18-15(19)9-8-12-5-4-6-13(10-12)11-17/h4-6,8-10,14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/b9-8+
InChIKeySNEMCGLUFHBTOW-CMDGGOBGSA-N
XLogP2.33
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2S)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 67130625
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
CID 104934659
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid (CID 43469811) is 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid is CCCCC(NC(=O)/C=C/c1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is SNEMCGLUFHBTOW-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-3-7-14(16(20)21)18-15(19)9-8-12-5-4-6-13(10-12)11-17/h4-6,8-10,14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/b9-8+.
What are the key properties of 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid?
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 43469811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).