(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one

C20H20N4O3S — CID 56924465

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1
InChIInChI=1S/C11H12N2O2.C9H8N2OS/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;12-8-6-11(9(13)10-8)7-4-2-1-3-5-7/h1-4,6,9,13H,5,12H2,(H,14,15);1-5H,6H2,(H,10,12,13)/t9-;/m0./s1
InChIKeySWKNMLRLGNXFLC-FVGYRXGTSA-N
MW396.47 g/mol
LogP2.03
Rot. Bonds4

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 56924465) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID56924465
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1
InChIInChI=1S/C11H12N2O2.C9H8N2OS/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;12-8-6-11(9(13)10-8)7-4-2-1-3-5-7/h1-4,6,9,13H,5,12H2,(H,14,15);1-5H,6H2,(H,10,12,13)/t9-;/m0./s1
InChIKeySWKNMLRLGNXFLC-FVGYRXGTSA-N
XLogP2.03
TPSA111.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one (CID 56924465) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SWKNMLRLGNXFLC-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O2.C9H8N2OS/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;12-8-6-11(9(13)10-8)7-4-2-1-3-5-7/h1-4,6,9,13H,5,12H2,(H,14,15);1-5H,6H2,(H,10,12,13)/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 396.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 56924465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).