CID 90424716

C13H23N4O7S2Se — CID 90424716

IUPAC—
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[Se].N[C@@H](CS)C(=O)O
InChIInChI=1S/C10H16N3O5SSe.C3H7NO2S/c11-5(10(18)20)1-2-7(14)13-6(4-19)9(17)12-3-8(15)16;4-2(1-7)3(5)6/h5-6,19H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16);2,7H,1,4H2,(H,5,6)/t5-,6-;2-/m00/s1
InChIKeyQNUREYUJVFIQPK-UKSKFBDSSA-N
MW490.44 g/mol
LogP-3.27
Rot. Bonds11

About CID 90424716

CID 90424716 (PubChem CID 90424716) has the molecular formula C13H23N4O7S2Se and a molecular weight of 490.44 g/mol.

Molecular Properties

Compound NameCID 90424716
PubChem CID90424716
Molecular FormulaC13H23N4O7S2Se
Molecular Weight490.44 g/mol
Exact Mass491.02
IUPAC Name—
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[Se].N[C@@H](CS)C(=O)O
InChIInChI=1S/C10H16N3O5SSe.C3H7NO2S/c11-5(10(18)20)1-2-7(14)13-6(4-19)9(17)12-3-8(15)16;4-2(1-7)3(5)6/h5-6,19H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16);2,7H,1,4H2,(H,5,6)/t5-,6-;2-/m00/s1
InChIKeyQNUREYUJVFIQPK-UKSKFBDSSA-N
XLogP-3.27
TPSA201.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 5-3.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
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CID 157487593
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;λ2-plumbane
CID 173038882
CID 158170006
CID 158170006
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;chromium(3+);trichloride
CID 174957158
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145181639
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;butanedioic acid
CID 172752058
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 174506794
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;formamide
CID 160843323
2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14704025
CID 174613055
CID 174613055
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174868868

Frequently Asked Questions

What is the IUPAC name of CID 90424716?
The IUPAC name of CID 90424716 (CID 90424716) is not available.
What is the SMILES notation for CID 90424716?
The canonical SMILES for CID 90424716 is N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)[Se].N[C@@H](CS)C(=O)O.
What is the InChIKey of CID 90424716?
The InChIKey is QNUREYUJVFIQPK-UKSKFBDSSA-N. The full InChI is InChI=1S/C10H16N3O5SSe.C3H7NO2S/c11-5(10(18)20)1-2-7(14)13-6(4-19)9(17)12-3-8(15)16;4-2(1-7)3(5)6/h5-6,19H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16);2,7H,1,4H2,(H,5,6)/t5-,6-;2-/m00/s1.
What are the key properties of CID 90424716?
CID 90424716 has a molecular weight of 490.44 g/mol, XLogP of -3.27, 11 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90424716 is sourced from PubChem (CID 90424716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).