methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate

C20H20N4O4 — CID 135002055

IUPACmethyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate
SMILESCOC(=O)[C@H](Cn1cc(-c2ccccc2)nn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)18(21-20(26)28-14-15-8-4-2-5-9-15)13-24-12-17(22-23-24)16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,21,26)/t18-/m0/s1
InChIKeyVNILYKFPWLIWDM-SFHVURJKSA-N
MW380.40 g/mol
LogP2.41
Rot. Bonds7

About methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate (PubChem CID 135002055) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate
PubChem CID135002055
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate
SMILESCOC(=O)[C@H](Cn1cc(-c2ccccc2)nn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)18(21-20(26)28-14-15-8-4-2-5-9-15)13-24-12-17(22-23-24)16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,21,26)/t18-/m0/s1
InChIKeyVNILYKFPWLIWDM-SFHVURJKSA-N
XLogP2.41
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate (CID 135002055) is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate is COC(=O)[C@H](Cn1cc(-c2ccccc2)nn1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate?
The InChIKey is VNILYKFPWLIWDM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-19(25)18(21-20(26)28-14-15-8-4-2-5-9-15)13-24-12-17(22-23-24)16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,21,26)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate?
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate has a molecular weight of 380.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)propanoate is sourced from PubChem (CID 135002055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).