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

C12H21N5O3S — CID 18099258

IUPACmethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1CC)C(=O)OC
InChIInChI=1S/C12H21N5O3S/c1-5-8(3)10(11(19)20-4)13-9(18)7-21-12-14-15-16-17(12)6-2/h8,10H,5-7H2,1-4H3,(H,13,18)
InChIKeyRLKNCDGPWHGIOD-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.49
Rot. Bonds8

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

methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 18099258) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID18099258
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Namemethyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1CC)C(=O)OC
InChIInChI=1S/C12H21N5O3S/c1-5-8(3)10(11(19)20-4)13-9(18)7-21-12-14-15-16-17(12)6-2/h8,10H,5-7H2,1-4H3,(H,13,18)
InChIKeyRLKNCDGPWHGIOD-UHFFFAOYSA-N
XLogP0.49
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (CID 18099258) is methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nnnn1CC)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is RLKNCDGPWHGIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-5-8(3)10(11(19)20-4)13-9(18)7-21-12-14-15-16-17(12)6-2/h8,10H,5-7H2,1-4H3,(H,13,18).
What are the key properties of methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 315.40 g/mol, XLogP of 0.49, 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-ethyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18099258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).