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

C13H21N5O3S — CID 18098958

IUPACmethyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)OC
InChIInChI=1S/C13H21N5O3S/c1-4-8(2)11(12(20)21-3)14-10(19)7-22-13-15-16-17-18(13)9-5-6-9/h8-9,11H,4-7H2,1-3H3,(H,14,19)
InChIKeyIHVJRNGCRGGTEV-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.80
Rot. Bonds8

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

methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 18098958) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID18098958
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Namemethyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)OC
InChIInChI=1S/C13H21N5O3S/c1-4-8(2)11(12(20)21-3)14-10(19)7-22-13-15-16-17-18(13)9-5-6-9/h8-9,11H,4-7H2,1-3H3,(H,14,19)
InChIKeyIHVJRNGCRGGTEV-UHFFFAOYSA-N
XLogP0.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S,3S)-3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 8207937
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 (2S,3R)-2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631462
methyl (2S,3S)-2-[[2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631464
Methyl 2-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
CID 18098771
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 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-[(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-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (CID 18098958) is methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is IHVJRNGCRGGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-4-8(2)11(12(20)21-3)14-10(19)7-22-13-15-16-17-18(13)9-5-6-9/h8-9,11H,4-7H2,1-3H3,(H,14,19).
What are the key properties of methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 327.41 g/mol, XLogP of 0.80, 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-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18098958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).