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

C21H22N4O4 — CID 135005024

IUPACmethyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C21H22N4O4/c1-15(25-13-18(23-24-25)17-11-7-4-8-12-17)19(20(26)28-2)22-21(27)29-14-16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3,(H,22,27)/t15?,19-/m0/s1
InChIKeyRVOOSXCUDOVTCK-FUBQLUNQSA-N
MW394.43 g/mol
LogP2.97
Rot. Bonds7

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

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate (PubChem CID 135005024) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate
PubChem CID135005024
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namemethyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C21H22N4O4/c1-15(25-13-18(23-24-25)17-11-7-4-8-12-17)19(20(26)28-2)22-21(27)29-14-16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3,(H,22,27)/t15?,19-/m0/s1
InChIKeyRVOOSXCUDOVTCK-FUBQLUNQSA-N
XLogP2.97
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.97
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)butanoate?
The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate (CID 135005024) is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate?
The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)n1cc(-c2ccccc2)nn1.
What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate?
The InChIKey is RVOOSXCUDOVTCK-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(25-13-18(23-24-25)17-11-7-4-8-12-17)19(20(26)28-2)22-21(27)29-14-16-9-5-3-6-10-16/h3-13,15,19H,14H2,1-2H3,(H,22,27)/t15?,19-/m0/s1.
What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate?
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenyltriazol-1-yl)butanoate has a molecular weight of 394.43 g/mol, XLogP of 2.97, 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)butanoate is sourced from PubChem (CID 135005024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).