(Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid

C9H13NO3S — CID 131239479

IUPAC(Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC1(C)SCC1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C9H13NO3S/c1-9(2)6(5-14-9)10-7(11)3-4-8(12)13/h3-4,6H,5H2,1-2H3,(H,10,11)(H,12,13)/b4-3-
InChIKeyIPJSVQDNVHANIW-ARJAWSKDSA-N
MW215.27 g/mol
LogP0.64
Rot. Bonds3

About (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid

(Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 131239479) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID131239479
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCC1(C)SCC1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C9H13NO3S/c1-9(2)6(5-14-9)10-7(11)3-4-8(12)13/h3-4,6H,5H2,1-2H3,(H,10,11)(H,12,13)/b4-3-
InChIKeyIPJSVQDNVHANIW-ARJAWSKDSA-N
XLogP0.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-oxobut-2-enoic acid
CID 114628868
N-(2,2-dimethylthietan-3-yl)-2-sulfanylacetamide
CID 131187285
(2S)-N-(2,2-dimethylthietan-3-yl)-2-hydroxypropanamide
CID 130639197
trans-(1S,2S)-N-(2,2-dimethylthietan-3-yl)-2-methylcyclopropane-1-carboxamide
CID 127004064
N-(2,2-dimethylthietan-3-yl)-2-methylbutanamide
CID 126989201
ethyl N-(2,2-dimethylthietan-3-yl)carbamate
CID 130725515
2-amino-2-cyclopropyl-N-(2,2-dimethylthietan-3-yl)acetamide
CID 130855763
4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid
CID 79350321
(E)-4-[(4-ethylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 82239004
N-(2,2-dimethylthietan-3-yl)methanesulfonamide
CID 126994647
4-oxo-4-[(4-propylcyclohexyl)amino]but-2-enoic acid
CID 54962888
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77050504

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid (CID 131239479) is (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid is CC1(C)SCC1NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is IPJSVQDNVHANIW-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2)6(5-14-9)10-7(11)3-4-8(12)13/h3-4,6H,5H2,1-2H3,(H,10,11)(H,12,13)/b4-3-.
What are the key properties of (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 215.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2,2-dimethylthietan-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 131239479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).