(E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid

C10H14N2O4S — CID 43296983

IUPAC(E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)NC(=O)/C=C/C(=O)O)C1CCSC1
InChIInChI=1S/C10H14N2O4S/c1-12(7-4-5-17-6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+
InChIKeyKLWXHBTUTOPLGY-NSCUHMNNSA-N
MW258.30 g/mol
LogP0.30
Rot. Bonds3

About (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 43296983) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID43296983
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name(E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)NC(=O)/C=C/C(=O)O)C1CCSC1
InChIInChI=1S/C10H14N2O4S/c1-12(7-4-5-17-6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+
InChIKeyKLWXHBTUTOPLGY-NSCUHMNNSA-N
XLogP0.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-oxo-4-(thiomorpholine-4-carbonylamino)but-2-enoic acid
CID 28787692
(E)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 43209423
(E)-4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobut-2-enoic acid
CID 43648963
4-Oxo-4-(1,4-thiazepane-4-carbonylamino)but-2-enoic acid
CID 61419058
2,3-Dimethyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76992241
4-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76996504
4-(2-Methylsulfanylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996575
4-(3-Methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996622
4-[(3-Methylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
CID 77016162
4-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
CID 77020665
4-(1-Methylsulfonylpropan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 77050855
(E)-4-oxo-4-(thiolan-2-ylmethylcarbamoylamino)but-2-enoic acid
CID 80585589

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 43296983) is (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is CN(C(=O)NC(=O)/C=C/C(=O)O)C1CCSC1.
What is the InChIKey of (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is KLWXHBTUTOPLGY-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-12(7-4-5-17-6-7)10(16)11-8(13)2-3-9(14)15/h2-3,7H,4-6H2,1H3,(H,14,15)(H,11,13,16)/b3-2+.
What are the key properties of (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 258.30 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43296983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).