4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid

C12H17N3O5S — CID 108845989

IUPAC4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O5S/c13-6-9(12(18)14-4-1-2-11(16)17)7-15-10-3-5-21(19,20)8-10/h7,10,15H,1-5,8H2,(H,14,18)(H,16,17)/b9-7-
InChIKeyQQLBRVUEUPYSEP-CLFYSBASSA-N
MW315.35 g/mol
LogP-0.85
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid (PubChem CID 108845989) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid
PubChem CID108845989
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H17N3O5S/c13-6-9(12(18)14-4-1-2-11(16)17)7-15-10-3-5-21(19,20)8-10/h7,10,15H,1-5,8H2,(H,14,18)(H,16,17)/b9-7-
InChIKeyQQLBRVUEUPYSEP-CLFYSBASSA-N
XLogP-0.85
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-phenylethyl)prop-2-enamide
CID 108835234
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108839703
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108835973
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823338
(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108854107
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108850092
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850838
(Z)-2-cyano-N-cyclohexyl-3-[(1,1-dioxothiolan-3-yl)amino]-N-methylprop-2-enamide
CID 108830410

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid (CID 108845989) is 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid is N#C/C(=C/NC1CCS(=O)(=O)C1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is QQLBRVUEUPYSEP-CLFYSBASSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-6-9(12(18)14-4-1-2-11(16)17)7-15-10-3-5-21(19,20)8-10/h7,10,15H,1-5,8H2,(H,14,18)(H,16,17)/b9-7-.
What are the key properties of 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).