(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid

C20H22N4O4S — CID 171350707

IUPAC(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)NCc1cccc(O)c1O
InChIInChI=1S/C20H22N4O4S/c25-16-10-4-8-14(17(16)26)12-21-15(19(27)28)9-5-11-24-18(22-23-20(24)29)13-6-2-1-3-7-13/h1-4,6-8,10,15,21,25-26H,5,9,11-12H2,(H,23,29)(H,27,28)/t15-/m0/s1
InChIKeyVQJOTZWLUMMOGR-HNNXBMFYSA-N
MW414.49 g/mol
LogP3.04
Rot. Bonds9

About (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid

(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 171350707) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID171350707
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)NCc1cccc(O)c1O
InChIInChI=1S/C20H22N4O4S/c25-16-10-4-8-14(17(16)26)12-21-15(19(27)28)9-5-11-24-18(22-23-20(24)29)13-6-2-1-3-7-13/h1-4,6-8,10,15,21,25-26H,5,9,11-12H2,(H,23,29)(H,27,28)/t15-/m0/s1
InChIKeyVQJOTZWLUMMOGR-HNNXBMFYSA-N
XLogP3.04
TPSA123.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 171350707) is (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid is O=C(O)[C@H](CCCn1c(-c2ccccc2)n[nH]c1=S)NCc1cccc(O)c1O.
What is the InChIKey of (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is VQJOTZWLUMMOGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c25-16-10-4-8-14(17(16)26)12-21-15(19(27)28)9-5-11-24-18(22-23-20(24)29)13-6-2-1-3-7-13/h1-4,6-8,10,15,21,25-26H,5,9,11-12H2,(H,23,29)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 414.49 g/mol, XLogP of 3.04, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 171350707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).