5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C20H20N6O5S — CID 23285527

IUPAC5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESNc1ccc(Sc2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C20H20N6O5S/c21-14-6-8-15(9-7-14)32-19-23-25-26(24-19)11-17(27)16(10-18(28)29)22-20(30)31-12-13-4-2-1-3-5-13/h1-9,16H,10-12,21H2,(H,22,30)(H,28,29)
InChIKeyUFFNIEKUPOTAOH-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.75
Rot. Bonds10

About 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 23285527) has the molecular formula C20H20N6O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID23285527
Molecular FormulaC20H20N6O5S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Name5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESNc1ccc(Sc2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C20H20N6O5S/c21-14-6-8-15(9-7-14)32-19-23-25-26(24-19)11-17(27)16(10-18(28)29)22-20(30)31-12-13-4-2-1-3-5-13/h1-9,16H,10-12,21H2,(H,22,30)(H,28,29)
InChIKeyUFFNIEKUPOTAOH-UHFFFAOYSA-N
XLogP1.75
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726208
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
CID 22473026
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 70089529
benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 159137107
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614770

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 23285527) is 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is Nc1ccc(Sc2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is UFFNIEKUPOTAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5S/c21-14-6-8-15(9-7-14)32-19-23-25-26(24-19)11-17(27)16(10-18(28)29)22-20(30)31-12-13-4-2-1-3-5-13/h1-9,16H,10-12,21H2,(H,22,30)(H,28,29).
What are the key properties of 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 456.48 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 23285527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).