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

C22H26N4O2S — CID 171354302

IUPAC(2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCc1ccc(C(C)N[C@@H](CCCn2c(-c3ccccc3)n[nH]c2=S)C(=O)O)cc1
InChIInChI=1S/C22H26N4O2S/c1-15-10-12-17(13-11-15)16(2)23-19(21(27)28)9-6-14-26-20(24-25-22(26)29)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,19,23H,6,9,14H2,1-2H3,(H,25,29)(H,27,28)/t16?,19-/m0/s1
InChIKeyQTAXDSQSMPBVIR-CVMIBEPCSA-N
MW410.54 g/mol
LogP4.50
Rot. Bonds9

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

(2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 171354302) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID171354302
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCc1ccc(C(C)N[C@@H](CCCn2c(-c3ccccc3)n[nH]c2=S)C(=O)O)cc1
InChIInChI=1S/C22H26N4O2S/c1-15-10-12-17(13-11-15)16(2)23-19(21(27)28)9-6-14-26-20(24-25-22(26)29)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,19,23H,6,9,14H2,1-2H3,(H,25,29)(H,27,28)/t16?,19-/m0/s1
InChIKeyQTAXDSQSMPBVIR-CVMIBEPCSA-N
XLogP4.50
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,3-dihydroxyphenyl)methylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 171350707
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
N-[3-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propyl]methanesulfonamide
CID 106338188
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-methylpropyl)propanamide
CID 134058033
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46654295
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46601963
(2S)-2-[bis(1H-imidazol-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 171358152
methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate
CID 24554424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 171354302) is (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid is Cc1ccc(C(C)N[C@@H](CCCn2c(-c3ccccc3)n[nH]c2=S)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is QTAXDSQSMPBVIR-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15-10-12-17(13-11-15)16(2)23-19(21(27)28)9-6-14-26-20(24-25-22(26)29)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,19,23H,6,9,14H2,1-2H3,(H,25,29)(H,27,28)/t16?,19-/m0/s1.
What are the key properties of (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid?
(2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 410.54 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methylphenyl)ethylamino]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 171354302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).