[(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate

C12H16N2O6S — CID 89300596

IUPAC[(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
SMILESO=C/C=C\C(=O)NCCCC(=O)ONC(=O)C(S)CC=O
InChIInChI=1S/C12H16N2O6S/c15-7-2-3-10(17)13-6-1-4-11(18)20-14-12(19)9(21)5-8-16/h2-3,7-9,21H,1,4-6H2,(H,13,17)(H,14,19)/b3-2-
InChIKeyXDPBLANVSZGRQV-IHWYPQMZSA-N
MW316.33 g/mol
LogP-0.90
Rot. Bonds9

About [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate

[(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate (PubChem CID 89300596) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate.

Molecular Properties

Compound Name[(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
PubChem CID89300596
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name[(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
SMILESO=C/C=C\C(=O)NCCCC(=O)ONC(=O)C(S)CC=O
InChIInChI=1S/C12H16N2O6S/c15-7-2-3-10(17)13-6-1-4-11(18)20-14-12(19)9(21)5-8-16/h2-3,7-9,21H,1,4-6H2,(H,13,17)(H,14,19)/b3-2-
InChIKeyXDPBLANVSZGRQV-IHWYPQMZSA-N
XLogP-0.90
TPSA118.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 87534030

Frequently Asked Questions

What is the IUPAC name of [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
The IUPAC name of [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate (CID 89300596) is [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate.
What is the SMILES notation for [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
The canonical SMILES for [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate is O=C/C=C\C(=O)NCCCC(=O)ONC(=O)C(S)CC=O.
What is the InChIKey of [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
The InChIKey is XDPBLANVSZGRQV-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H16N2O6S/c15-7-2-3-10(17)13-6-1-4-11(18)20-14-12(19)9(21)5-8-16/h2-3,7-9,21H,1,4-6H2,(H,13,17)(H,14,19)/b3-2-.
What are the key properties of [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
[(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate has a molecular weight of 316.33 g/mol, XLogP of -0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate is sourced from PubChem (CID 89300596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).