methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate

C12H20N4O3S — CID 18202651

IUPACmethyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1nncn1C)C(=O)OC
InChIInChI=1S/C12H20N4O3S/c1-5-8(2)10(11(18)19-4)14-9(17)6-20-12-15-13-7-16(12)3/h7-8,10H,5-6H2,1-4H3,(H,14,17)
InChIKeyGWJXZJOUVLADKE-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.61
Rot. Bonds7

About methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate

methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate (PubChem CID 18202651) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
PubChem CID18202651
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Namemethyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1nncn1C)C(=O)OC
InChIInChI=1S/C12H20N4O3S/c1-5-8(2)10(11(18)19-4)14-9(17)6-20-12-15-13-7-16(12)3/h7-8,10H,5-6H2,1-4H3,(H,14,17)
InChIKeyGWJXZJOUVLADKE-UHFFFAOYSA-N
XLogP0.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 5023200
Methyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 4264509
2-[[2-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 4968516
methyl (2S,3S)-3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 8207937
methyl (2S,3R)-2-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8208763
methyl (2S,3S)-2-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8208766
methyl (2R,3S)-2-[[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8208767
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
(2S)-2-[[2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbutanoate
CID 9114467

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate (CID 18202651) is methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate is CCC(C)C(NC(=O)CSc1nncn1C)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
The InChIKey is GWJXZJOUVLADKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-5-8(2)10(11(18)19-4)14-9(17)6-20-12-15-13-7-16(12)3/h7-8,10H,5-6H2,1-4H3,(H,14,17).
What are the key properties of methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate has a molecular weight of 300.38 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate is sourced from PubChem (CID 18202651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).