ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate

C13H17N5O2S — CID 63035562

IUPACethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
SMILESCCOC(=O)C(N)CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H17N5O2S/c1-2-20-12(19)11(14)8-9-21-13-15-16-17-18(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3
InChIKeyZTMVNJBLRYFQRB-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.03
Rot. Bonds7

About ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate

ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate (PubChem CID 63035562) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
PubChem CID63035562
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Nameethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
SMILESCCOC(=O)C(N)CCSc1nnnn1-c1ccccc1
InChIInChI=1S/C13H17N5O2S/c1-2-20-12(19)11(14)8-9-21-13-15-16-17-18(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3
InChIKeyZTMVNJBLRYFQRB-UHFFFAOYSA-N
XLogP1.03
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethoxy-4-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 63098592
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
dimethyl-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]azanium
CID 4064141
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
ethyl (E)-3-methyl-5-(1-phenyltetrazol-5-yl)sulfanylpent-2-enoate;methyl (E)-5-hydroxy-3-methylpent-2-enoate
CID 159006993
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
3,3-dimethyl-1-(1-phenyltetrazol-5-yl)sulfanylbutan-2-amine
CID 64648593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate (CID 63035562) is ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate is CCOC(=O)C(N)CCSc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
The InChIKey is ZTMVNJBLRYFQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-20-12(19)11(14)8-9-21-13-15-16-17-18(13)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3.
What are the key properties of ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate?
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate has a molecular weight of 307.38 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate is sourced from PubChem (CID 63035562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).