6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid

C16H18N2O7S — CID 76835658

IUPAC6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESN#CC(=Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C16H18N2O7S/c17-10-12(16(22)18-7-3-1-2-4-15(20)21)8-11-5-6-13(19)14(9-11)26(23,24)25/h5-6,8-9,19H,1-4,7H2,(H,18,22)(H,20,21)(H,23,24,25)
InChIKeyBFFJBZSGYPDYFE-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.31
Rot. Bonds9

About 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid

6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 76835658) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID76835658
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESN#CC(=Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C16H18N2O7S/c17-10-12(16(22)18-7-3-1-2-4-15(20)21)8-11-5-6-13(19)14(9-11)26(23,24)25/h5-6,8-9,19H,1-4,7H2,(H,18,22)(H,20,21)(H,23,24,25)
InChIKeyBFFJBZSGYPDYFE-UHFFFAOYSA-N
XLogP1.31
TPSA164.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11577260
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide
CID 122581209
(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 50989480
4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
CID 11340416
phenyl N-[5-[2-cyano-3-oxo-3-(4-phenylbutylamino)prop-1-enyl]-2-hydroxyphenyl]carbamate
CID 72623268
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
6-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845281
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044

Frequently Asked Questions

What is the IUPAC name of 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid (CID 76835658) is 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid is N#CC(=Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is BFFJBZSGYPDYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7S/c17-10-12(16(22)18-7-3-1-2-4-15(20)21)8-11-5-6-13(19)14(9-11)26(23,24)25/h5-6,8-9,19H,1-4,7H2,(H,18,22)(H,20,21)(H,23,24,25).
What are the key properties of 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid?
6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 382.39 g/mol, XLogP of 1.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 76835658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).