6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid

C20H27N3O3 — CID 108845275

IUPAC6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
SMILESCC(C)(C)c1ccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)16-8-10-17(11-9-16)23-14-15(13-21)19(26)22-12-6-4-5-7-18(24)25/h8-11,14,23H,4-7,12H2,1-3H3,(H,22,26)(H,24,25)/b15-14-
InChIKeyANVDEQSPYAOEKP-PFONDFGASA-N
MW357.45 g/mol
LogP3.56
Rot. Bonds9

About 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid

6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid (PubChem CID 108845275) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
PubChem CID108845275
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
SMILESCC(C)(C)c1ccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)16-8-10-17(11-9-16)23-14-15(13-21)19(26)22-12-6-4-5-7-18(24)25/h8-11,14,23H,4-7,12H2,1-3H3,(H,22,26)(H,24,25)/b15-14-
InChIKeyANVDEQSPYAOEKP-PFONDFGASA-N
XLogP3.56
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid (CID 108845275) is 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid is CC(C)(C)c1ccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid?
The InChIKey is ANVDEQSPYAOEKP-PFONDFGASA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)16-8-10-17(11-9-16)23-14-15(13-21)19(26)22-12-6-4-5-7-18(24)25/h8-11,14,23H,4-7,12H2,1-3H3,(H,22,26)(H,24,25)/b15-14-.
What are the key properties of 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).