methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate

C14H25N5O3S — CID 18098771

IUPACmethyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C(C)(C)C)C(=O)OC
InChIInChI=1S/C14H25N5O3S/c1-7-9(2)11(12(21)22-6)15-10(20)8-23-13-16-17-18-19(13)14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,20)
InChIKeyPECKUEDBECVROF-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.22
Rot. Bonds7

About methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate

methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 18098771) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID18098771
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC Namemethyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C(C)(C)C)C(=O)OC
InChIInChI=1S/C14H25N5O3S/c1-7-9(2)11(12(21)22-6)15-10(20)8-23-13-16-17-18-19(13)14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,20)
InChIKeyPECKUEDBECVROF-UHFFFAOYSA-N
XLogP1.22
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2R,3R)-2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8350985
methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 8594396
methyl (2R,3R)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 8594403
Methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18092542
Methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
CID 18098794
Methyl 2-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
CID 18098929
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
CID 18098958
Methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 18099152
Methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
CID 18099258
Methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18101389
Methyl 2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18140144
Methyl 3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
CID 18201246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (CID 18098771) is methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nnnn1C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is PECKUEDBECVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-7-9(2)11(12(21)22-6)15-10(20)8-23-13-16-17-18-19(13)14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,20).
What are the key properties of methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 343.45 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18098771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).