5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C21H20ClN5O5 — CID 54209336

IUPAC5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(Cl)c(-c2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C21H20ClN5O5/c1-13-7-8-16(22)15(9-13)20-24-26-27(25-20)11-18(28)17(10-19(29)30)23-21(31)32-12-14-5-3-2-4-6-14/h2-9,17H,10-12H2,1H3,(H,23,31)(H,29,30)
InChIKeyPUVHUCUUBKMFHL-UHFFFAOYSA-N
MW457.87 g/mol
LogP2.64
Rot. Bonds9

About 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 54209336) has the molecular formula C21H20ClN5O5 and a molecular weight of 457.87 g/mol. Its IUPAC name is 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID54209336
Molecular FormulaC21H20ClN5O5
Molecular Weight457.87 g/mol
Exact Mass457.12
IUPAC Name5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(Cl)c(-c2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)c1
InChIInChI=1S/C21H20ClN5O5/c1-13-7-8-16(22)15(9-13)20-24-26-27(25-20)11-18(28)17(10-19(29)30)23-21(31)32-12-14-5-3-2-4-6-14/h2-9,17H,10-12H2,1H3,(H,23,31)(H,29,30)
InChIKeyPUVHUCUUBKMFHL-UHFFFAOYSA-N
XLogP2.64
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
5-[5-[2-(methylamino)-2-oxoethyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614693
4-oxo-5-[5-[(E)-2-phenylethenyl]tetrazol-2-yl]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614651
5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 70089529
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
5-[5-(1H-benzimidazol-2-ylmethyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 18726066
5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid
CID 19707163
5-[5-(3,4-dichlorophenyl)sulfanyltetrazol-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 22614728
3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid
CID 139722485
4-oxo-3-(phenylmethoxycarbonylamino)-5-[5-(2,3,6-trichlorophenyl)sulfanyltetrazol-1-yl]pentanoic acid
CID 23285557
4-oxo-3-(phenylmethoxycarbonylamino)-5-(5-pyridin-4-yltetrazol-1-yl)pentanoic acid
CID 54038131

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 54209336) is 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is Cc1ccc(Cl)c(-c2nnn(CC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)n2)c1.
What is the InChIKey of 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is PUVHUCUUBKMFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5/c1-13-7-8-16(22)15(9-13)20-24-26-27(25-20)11-18(28)17(10-19(29)30)23-21(31)32-12-14-5-3-2-4-6-14/h2-9,17H,10-12H2,1H3,(H,23,31)(H,29,30).
What are the key properties of 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 457.87 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54209336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).