2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C16H26N4O4S — CID 108846665

IUPAC2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C16H26N4O4S/c1-25-10-3-14(16(22)23)19-15(21)13(11-17)12-18-4-2-5-20-6-8-24-9-7-20/h12,14,18H,2-10H2,1H3,(H,19,21)(H,22,23)/b13-12-
InChIKeyVPSHIRDBSLGDKX-SEYXRHQNSA-N
MW370.48 g/mol
LogP0.03
Rot. Bonds11

About 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846665) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846665
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C(C#N)=C\NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C16H26N4O4S/c1-25-10-3-14(16(22)23)19-15(21)13(11-17)12-18-4-2-5-20-6-8-24-9-7-20/h12,14,18H,2-10H2,1H3,(H,19,21)(H,22,23)/b13-12-
InChIKeyVPSHIRDBSLGDKX-SEYXRHQNSA-N
XLogP0.03
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-propan-2-ylprop-2-enamide
CID 108829587
(2S)-4-methylsulfanyl-2-(2-morpholin-4-ylethylcarbamoylamino)butanoic acid
CID 2017769
2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846897
(Z)-2-cyano-3-(3-methylbutylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863182
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108839999
2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846765
(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815450
2-[[(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846773
(Z)-2-cyano-3-(3-methoxypropylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862940
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108831824
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846665) is 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C(C#N)=C\NCCCN1CCOCC1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VPSHIRDBSLGDKX-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-25-10-3-14(16(22)23)19-15(21)13(11-17)12-18-4-2-5-20-6-8-24-9-7-20/h12,14,18H,2-10H2,1H3,(H,19,21)(H,22,23)/b13-12-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 370.48 g/mol, XLogP of 0.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).