methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate

C16H27N5O5 — CID 155814460

IUPACmethyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(CNC(=O)OC(C)(C)C)nn1)C(C)C
InChIInChI=1S/C16H27N5O5/c1-10(2)13(14(23)25-6)18-12(22)9-21-8-11(19-20-21)7-17-15(24)26-16(3,4)5/h8,10,13H,7,9H2,1-6H3,(H,17,24)(H,18,22)/t13-/m0/s1
InChIKeyKNSMEOVMDAFTFD-ZDUSSCGKSA-N
MW369.42 g/mol
LogP0.62
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate (PubChem CID 155814460) has the molecular formula C16H27N5O5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate
PubChem CID155814460
Molecular FormulaC16H27N5O5
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(CNC(=O)OC(C)(C)C)nn1)C(C)C
InChIInChI=1S/C16H27N5O5/c1-10(2)13(14(23)25-6)18-12(22)9-21-8-11(19-20-21)7-17-15(24)26-16(3,4)5/h8,10,13H,7,9H2,1-6H3,(H,17,24)(H,18,22)/t13-/m0/s1
InChIKeyKNSMEOVMDAFTFD-ZDUSSCGKSA-N
XLogP0.62
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate (CID 155814460) is methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)Cn1cc(CNC(=O)OC(C)(C)C)nn1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate?
The InChIKey is KNSMEOVMDAFTFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N5O5/c1-10(2)13(14(23)25-6)18-12(22)9-21-8-11(19-20-21)7-17-15(24)26-16(3,4)5/h8,10,13H,7,9H2,1-6H3,(H,17,24)(H,18,22)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate has a molecular weight of 369.42 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 155814460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).