methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate

C11H18N4O3S — CID 9290112

IUPACmethyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1ncn[nH]1)C(=O)OC
InChIInChI=1S/C11H18N4O3S/c1-4-7(2)9(10(17)18-3)14-8(16)5-19-11-12-6-13-15-11/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,12,13,15)/t7-,9+/m1/s1
InChIKeyWDGNDHYBAHJETD-APPZFPTMSA-N
MW286.36 g/mol
LogP0.60
Rot. Bonds7

About methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate

methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate (PubChem CID 9290112) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate
PubChem CID9290112
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Namemethyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1ncn[nH]1)C(=O)OC
InChIInChI=1S/C11H18N4O3S/c1-4-7(2)9(10(17)18-3)14-8(16)5-19-11-12-6-13-15-11/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,12,13,15)/t7-,9+/m1/s1
InChIKeyWDGNDHYBAHJETD-APPZFPTMSA-N
XLogP0.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)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
2-(oxan-4-yl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetamide
CID 58143372
Methyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 4264509
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 3-methyl-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 18140093
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
Methyl 3-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoate
CID 18202651
methyl (2S)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 40589792
methyl (2R)-2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 40589803

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate (CID 9290112) is methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate is CC[C@@H](C)[C@H](NC(=O)CSc1ncn[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate?
The InChIKey is WDGNDHYBAHJETD-APPZFPTMSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-4-7(2)9(10(17)18-3)14-8(16)5-19-11-12-6-13-15-11/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,12,13,15)/t7-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate?
methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate has a molecular weight of 286.36 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]pentanoate is sourced from PubChem (CID 9290112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).