2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C18H27N3O3S — CID 108846836

IUPAC2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C18H27N3O3S/c1-11(15-8-12-3-4-13(15)7-12)20-10-14(9-19)17(22)21-16(18(23)24)5-6-25-2/h10-13,15-16,20H,3-8H2,1-2H3,(H,21,22)(H,23,24)/b14-10-
InChIKeyBPNAXALWORNXDC-UVTDQMKNSA-N
MW365.50 g/mol
LogP2.13
Rot. Bonds9

About 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846836) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846836
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C18H27N3O3S/c1-11(15-8-12-3-4-13(15)7-12)20-10-14(9-19)17(22)21-16(18(23)24)5-6-25-2/h10-13,15-16,20H,3-8H2,1-2H3,(H,21,22)(H,23,24)/b14-10-
InChIKeyBPNAXALWORNXDC-UVTDQMKNSA-N
XLogP2.13
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.13
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)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836820
4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823439
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820083
2-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfanylbutanamide
CID 76892242
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823812
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108820233
(2R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]pentanoic acid
CID 107565970
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836447
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846836) is 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\NC(C)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BPNAXALWORNXDC-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-11(15-8-12-3-4-13(15)7-12)20-10-14(9-19)17(22)21-16(18(23)24)5-6-25-2/h10-13,15-16,20H,3-8H2,1-2H3,(H,21,22)(H,23,24)/b14-10-.
What are the key properties of 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 365.50 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).