(2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one

C13H15N3O5S — CID 56924460

IUPAC(2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESN[C@@H](CC(=O)O)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1
InChIInChI=1S/C9H8N2OS.C4H7NO4/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7;5-2(4(8)9)1-3(6)7/h1-5H,6H2,(H,10,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyJHSKEQCVFYFWAV-WNQIDUERSA-N
MW325.35 g/mol
LogP-0.22
Rot. Bonds4

About (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one

(2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 56924460) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID56924460
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name(2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESN[C@@H](CC(=O)O)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1
InChIInChI=1S/C9H8N2OS.C4H7NO4/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7;5-2(4(8)9)1-3(6)7/h1-5H,6H2,(H,10,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyJHSKEQCVFYFWAV-WNQIDUERSA-N
XLogP-0.22
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one (CID 56924460) is (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one is N[C@@H](CC(=O)O)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1.
What is the InChIKey of (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JHSKEQCVFYFWAV-WNQIDUERSA-N. The full InChI is InChI=1S/C9H8N2OS.C4H7NO4/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7;5-2(4(8)9)1-3(6)7/h1-5H,6H2,(H,10,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
(2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 325.35 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 56924460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).