2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid

C13H21N3O3S — CID 108834373

IUPAC2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\NC(CCSC)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)16-12(17)10(7-14)8-15-11(13(18)19)5-6-20-3/h8-9,11,15H,4-6H2,1-3H3,(H,16,17)(H,18,19)/b10-8-
InChIKeyLIPSDWPYNPIWTD-NTMALXAHSA-N
MW299.40 g/mol
LogP1.10
Rot. Bonds9

About 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108834373) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108834373
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\NC(CCSC)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)16-12(17)10(7-14)8-15-11(13(18)19)5-6-20-3/h8-9,11,15H,4-6H2,1-3H3,(H,16,17)(H,18,19)/b10-8-
InChIKeyLIPSDWPYNPIWTD-NTMALXAHSA-N
XLogP1.10
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.10
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-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108820233
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834370
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108836971
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
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
3-[[(Z)-3-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816132
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846836
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]acetic acid
CID 108834366
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-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid (CID 108834373) is 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)NC(=O)/C(C#N)=C\NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LIPSDWPYNPIWTD-NTMALXAHSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-9(2)16-12(17)10(7-14)8-15-11(13(18)19)5-6-20-3/h8-9,11,15H,4-6H2,1-3H3,(H,16,17)(H,18,19)/b10-8-.
What are the key properties of 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108834373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).