methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate

C18H18N4O4 — CID 146166525

IUPACmethyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cn1nnc2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18N4O4/c1-25-17(23)15(11-22-16-10-6-5-9-14(16)20-21-22)19-18(24)26-12-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyBEPXMCMSMWZBPW-HNNXBMFYSA-N
MW354.37 g/mol
LogP1.90
Rot. Bonds6

About methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 146166525) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID146166525
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cn1nnc2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18N4O4/c1-25-17(23)15(11-22-16-10-6-5-9-14(16)20-21-22)19-18(24)26-12-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyBEPXMCMSMWZBPW-HNNXBMFYSA-N
XLogP1.90
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 146166525) is methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cn1nnc2ccccc21)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BEPXMCMSMWZBPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-25-17(23)15(11-22-16-10-6-5-9-14(16)20-21-22)19-18(24)26-12-13-7-3-2-4-8-13/h2-10,15H,11-12H2,1H3,(H,19,24)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 354.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 146166525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).