methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate

C16H20ClN5O3S — CID 18202749

IUPACmethyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1-c1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C16H20ClN5O3S/c1-4-10(2)14(15(24)25-3)18-13(23)9-26-16-19-20-21-22(16)12-7-5-6-11(17)8-12/h5-8,10,14H,4,9H2,1-3H3,(H,18,23)
InChIKeyAHDAKEGDFWSGSZ-UHFFFAOYSA-N
MW397.89 g/mol
LogP2.11
Rot. Bonds8

About methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate

methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 18202749) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID18202749
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1-c1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C16H20ClN5O3S/c1-4-10(2)14(15(24)25-3)18-13(23)9-26-16-19-20-21-22(16)12-7-5-6-11(17)8-12/h5-8,10,14H,4,9H2,1-3H3,(H,18,23)
InChIKeyAHDAKEGDFWSGSZ-UHFFFAOYSA-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

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8861370
N-[1-(3-chlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 18131067
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8860022
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 8859867
methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8684113
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661606
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8861294
methyl (2S,3S)-2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8644312
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 8858281
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate (CID 18202749) is methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nnnn1-c1cccc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is AHDAKEGDFWSGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-4-10(2)14(15(24)25-3)18-13(23)9-26-16-19-20-21-22(16)12-7-5-6-11(17)8-12/h5-8,10,14H,4,9H2,1-3H3,(H,18,23).
What are the key properties of methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate?
methyl 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-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 2-[[2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18202749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).