methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate

C21H23N5O5S — CID 174607670

IUPACmethyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H](Cc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C21H23N5O5S/c1-31-20(27)11-12-23-21(28)19(13-15-5-3-2-4-6-15)26-14-18(24-25-26)16-7-9-17(10-8-16)32(22,29)30/h2-10,14,19H,11-13H2,1H3,(H,23,28)(H2,22,29,30)/t19-/m0/s1
InChIKeyYJDSVIYWNQTZCR-IBGZPJMESA-N
MW457.51 g/mol
LogP1.06
Rot. Bonds9

About methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate

methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate (PubChem CID 174607670) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
PubChem CID174607670
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Namemethyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H](Cc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C21H23N5O5S/c1-31-20(27)11-12-23-21(28)19(13-15-5-3-2-4-6-15)26-14-18(24-25-26)16-7-9-17(10-8-16)32(22,29)30/h2-10,14,19H,11-13H2,1H3,(H,23,28)(H2,22,29,30)/t19-/m0/s1
InChIKeyYJDSVIYWNQTZCR-IBGZPJMESA-N
XLogP1.06
TPSA146.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(1-methylbenzimidazol-2-yl)methyl]-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanamide
CID 59552678
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
ethyl 4-[[3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]butanoate
CID 174592924
(2R)-4-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]pentanamide
CID 177374292
(2S)-N-cyclohexyl-3-phenyl-2-[4-(4-sulfanylphenyl)triazol-1-yl]propanamide
CID 70827748
(2S)-3-methyl-N-[2-(2-propoxyethoxy)ethyl]-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 126549640
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 68763581
tert-butyl N-[2-[2-[2-[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 123538130
N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide
CID 163350059
N-[[1-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177403
(2S)-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 57463927
cis-ethyl (1S,3S)-3-ethyl-2-[4-[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]phenyl]cyclobutane-1-carboxylate
CID 140932171

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate (CID 174607670) is methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate is COC(=O)CCNC(=O)[C@H](Cc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate?
The InChIKey is YJDSVIYWNQTZCR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-31-20(27)11-12-23-21(28)19(13-15-5-3-2-4-6-15)26-14-18(24-25-26)16-7-9-17(10-8-16)32(22,29)30/h2-10,14,19H,11-13H2,1H3,(H,23,28)(H2,22,29,30)/t19-/m0/s1.
What are the key properties of methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate?
methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate has a molecular weight of 457.51 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-3-phenyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]propanoyl]amino]propanoate is sourced from PubChem (CID 174607670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).