methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate

C16H19N5O3S — CID 25437754

IUPACmethyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C16H19N5O3S/c1-24-15(23)13(9-11-5-3-2-4-6-11)17-14(22)10-25-16-18-19-20-21(16)12-7-8-12/h2-6,12-13H,7-10H2,1H3,(H,17,22)/t13-/m0/s1
InChIKeyPGHSQPIKGRCFHO-ZDUSSCGKSA-N
MW361.43 g/mol
LogP1.00
Rot. Bonds8

About methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate (PubChem CID 25437754) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate
PubChem CID25437754
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Namemethyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C16H19N5O3S/c1-24-15(23)13(9-11-5-3-2-4-6-11)17-14(22)10-25-16-18-19-20-21(16)12-7-8-12/h2-6,12-13H,7-10H2,1H3,(H,17,22)/t13-/m0/s1
InChIKeyPGHSQPIKGRCFHO-ZDUSSCGKSA-N
XLogP1.00
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43422824
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 18098953
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,1-diphenylpropan-2-yl)acetamide
CID 55632212
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 51560897
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 51259000
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40702766
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-phenylmethoxyacetamide
CID 32581346
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-N,2-diphenylacetamide
CID 55779290
(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61145200
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[1-(furan-2-yl)ethyl]acetamide
CID 47124185
N-(1-benzylpiperidin-4-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204401

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate (CID 25437754) is methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnnn1C1CC1.
What is the InChIKey of methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate?
The InChIKey is PGHSQPIKGRCFHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-24-15(23)13(9-11-5-3-2-4-6-11)17-14(22)10-25-16-18-19-20-21(16)12-7-8-12/h2-6,12-13H,7-10H2,1H3,(H,17,22)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate has a molecular weight of 361.43 g/mol, XLogP of 1.00, 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-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 25437754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).