methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate

C16H20ClN5O3S — CID 8684113

IUPACmethyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S/c1-10(2)8-13(15(24)25-3)18-14(23)9-26-16-19-20-21-22(16)12-6-4-11(17)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,23)/t13-/m0/s1
InChIKeyLSMFCYKDGQMTRE-ZDUSSCGKSA-N
MW397.89 g/mol
LogP2.11
Rot. Bonds8

About methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 8684113) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID8684113
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Namemethyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O3S/c1-10(2)8-13(15(24)25-3)18-14(23)9-26-16-19-20-21-22(16)12-6-4-11(17)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,23)/t13-/m0/s1
InChIKeyLSMFCYKDGQMTRE-ZDUSSCGKSA-N
XLogP2.11
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate 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

methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 18202749
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 2610241
N-[(4-chlorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561413
N-(3-methylbutan-2-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 18776157
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16535769
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621321
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 51214971
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
N-[(2S)-5-methylhexan-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684772

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate (CID 8684113) is methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is LSMFCYKDGQMTRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-10(2)8-13(15(24)25-3)18-14(23)9-26-16-19-20-21-22(16)12-6-4-11(17)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate has a molecular weight of 397.89 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8684113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).