2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid

C21H27N3O3S — CID 108848852

IUPAC2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N/C=C(/C#N)C(=O)NC(C)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C21H27N3O3S/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)24-20(25)18(12-22)13-23-19(21(26)27)9-10-28-2/h7-8,11,13-14,19,23H,3-6,9-10H2,1-2H3,(H,24,25)(H,26,27)/b18-13-
InChIKeyCWKANHUCMGOMEW-AQTBWJFISA-N
MW401.53 g/mol
LogP2.95
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108848852) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108848852
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(N/C=C(/C#N)C(=O)NC(C)c1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C21H27N3O3S/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)24-20(25)18(12-22)13-23-19(21(26)27)9-10-28-2/h7-8,11,13-14,19,23H,3-6,9-10H2,1-2H3,(H,24,25)(H,26,27)/b18-13-
InChIKeyCWKANHUCMGOMEW-AQTBWJFISA-N
XLogP2.95
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(Z)-2-cyano-3-(propylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848781
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
2-[4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]phenyl]acetic acid
CID 108848929
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848913
(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848880
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848777
3-[[(Z)-2-cyano-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817629
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848795
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848790
(Z)-2-cyano-3-(4-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848869
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid (CID 108848852) is 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(N/C=C(/C#N)C(=O)NC(C)c1ccc2c(c1)CCCC2)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CWKANHUCMGOMEW-AQTBWJFISA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)24-20(25)18(12-22)13-23-19(21(26)27)9-10-28-2/h7-8,11,13-14,19,23H,3-6,9-10H2,1-2H3,(H,24,25)(H,26,27)/b18-13-.
What are the key properties of 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 401.53 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108848852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).