methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate

C22H24N4O4 — CID 135057657

IUPACmethyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C22H24N4O4/c1-15-9-11-18(12-10-15)19-13-26(25-24-19)16(2)20(21(27)29-3)23-22(28)30-14-17-7-5-4-6-8-17/h4-13,16,20H,14H2,1-3H3,(H,23,28)/t16?,20-/m0/s1
InChIKeyMCAVYENFKHBPQL-FZCLLLDFSA-N
MW408.46 g/mol
LogP3.28
Rot. Bonds7

About methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 135057657) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID135057657
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Namemethyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C22H24N4O4/c1-15-9-11-18(12-10-15)19-13-26(25-24-19)16(2)20(21(27)29-3)23-22(28)30-14-17-7-5-4-6-8-17/h4-13,16,20H,14H2,1-3H3,(H,23,28)/t16?,20-/m0/s1
InChIKeyMCAVYENFKHBPQL-FZCLLLDFSA-N
XLogP3.28
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid
CID 127049869
2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid
CID 127050163
3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid
CID 127050164
2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid
CID 127051345
N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885720
2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885762
methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate
CID 71682192
methyl (8S,11S,14S)-11-(2-methylpropyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate
CID 127043112
methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate
CID 127043113
methyl (9S,12S,15S)-12-(cyclohexylmethyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate
CID 127043114
2-[4-[3-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]triazol-1-yl]acetic acid
CID 127043302
2-[4-[3-[(1-Phenylmethoxycarbonylpiperidine-3-carbonyl)amino]phenyl]triazol-1-yl]acetic acid
CID 127043478

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (CID 135057657) is methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)n1cc(-c2ccc(C)cc2)nn1.
What is the InChIKey of methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MCAVYENFKHBPQL-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-15-9-11-18(12-10-15)19-13-26(25-24-19)16(2)20(21(27)29-3)23-22(28)30-14-17-7-5-4-6-8-17/h4-13,16,20H,14H2,1-3H3,(H,23,28)/t16?,20-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 408.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-methylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 135057657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).