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

C22H22N4O5 — CID 102137471

IUPACmethyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)n1cc(-c2ccc(C=O)cc2)nn1
InChIInChI=1S/C22H22N4O5/c1-15(26-12-19(24-25-26)18-10-8-16(13-27)9-11-18)20(21(28)30-2)23-22(29)31-14-17-6-4-3-5-7-17/h3-13,15,20H,14H2,1-2H3,(H,23,29)/t15-,20-/m0/s1
InChIKeyLKOPLMPBRHJXMZ-YWZLYKJASA-N
MW422.44 g/mol
LogP2.79
Rot. Bonds8

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

methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 102137471) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID102137471
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namemethyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)n1cc(-c2ccc(C=O)cc2)nn1
InChIInChI=1S/C22H22N4O5/c1-15(26-12-19(24-25-26)18-10-8-16(13-27)9-11-18)20(21(28)30-2)23-22(29)31-14-17-6-4-3-5-7-17/h3-13,15,20H,14H2,1-2H3,(H,23,29)/t15-,20-/m0/s1
InChIKeyLKOPLMPBRHJXMZ-YWZLYKJASA-N
XLogP2.79
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 102137469
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
CID 59108919
benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate
CID 89016974
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
benzyl N-[(2S)-1-[2-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10554216
benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate
CID 3517933

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (CID 102137471) is methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)n1cc(-c2ccc(C=O)cc2)nn1.
What is the InChIKey of methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is LKOPLMPBRHJXMZ-YWZLYKJASA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15(26-12-19(24-25-26)18-10-8-16(13-27)9-11-18)20(21(28)30-2)23-22(29)31-14-17-6-4-3-5-7-17/h3-13,15,20H,14H2,1-2H3,(H,23,29)/t15-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 422.44 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102137471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).