methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate

C12H21N5O2S — CID 63033609

IUPACmethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCSc1nnnn1C1CC1)NC(C)C
InChIInChI=1S/C12H21N5O2S/c1-8(2)13-10(11(18)19-3)6-7-20-12-14-15-16-17(12)9-4-5-9/h8-10,13H,4-7H2,1-3H3
InChIKeyLAOAXINVCSERII-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.03
Rot. Bonds8

About methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate

methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate (PubChem CID 63033609) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
PubChem CID63033609
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Namemethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCSc1nnnn1C1CC1)NC(C)C
InChIInChI=1S/C12H21N5O2S/c1-8(2)13-10(11(18)19-3)6-7-20-12-14-15-16-17(12)9-4-5-9/h8-10,13H,4-7H2,1-3H3
InChIKeyLAOAXINVCSERII-UHFFFAOYSA-N
XLogP1.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate with MolForge

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Related Compounds

4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoic acid
CID 63033610
methyl 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(ethylamino)butanoate
CID 63035729
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(methylamino)butanoate
CID 63033246
ethyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propylamino)butanoate
CID 63035201
methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 43422824
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 63033482
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methoxyacetamide
CID 30907405
N-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386414
methyl 2-amino-2-cyclopropyl-3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 63918063
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanenitrile
CID 63053368
ethyl 3-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 43242945
1-cyclopropyl-5-(3,3-diethoxypropylsulfanyl)tetrazole
CID 63628121

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate (CID 63033609) is methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate is COC(=O)C(CCSc1nnnn1C1CC1)NC(C)C.
What is the InChIKey of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
The InChIKey is LAOAXINVCSERII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-8(2)13-10(11(18)19-3)6-7-20-12-14-15-16-17(12)9-4-5-9/h8-10,13H,4-7H2,1-3H3.
What are the key properties of methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate has a molecular weight of 299.40 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63033609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).