methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate

C21H23N5O4 — CID 122439526

IUPACmethyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nnnc1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23N5O4/c1-15(20(27)29-2)26-19(23-24-25-26)18(13-16-9-5-3-6-10-16)22-21(28)30-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,22,28)/t15?,18-/m0/s1
InChIKeyGPSJDTVOVMVTMW-PKHIMPSTSA-N
MW409.45 g/mol
LogP2.62
Rot. Bonds8

About methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate

methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate (PubChem CID 122439526) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
PubChem CID122439526
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Namemethyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nnnc1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23N5O4/c1-15(20(27)29-2)26-19(23-24-25-26)18(13-16-9-5-3-6-10-16)22-21(28)30-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,22,28)/t15?,18-/m0/s1
InChIKeyGPSJDTVOVMVTMW-PKHIMPSTSA-N
XLogP2.62
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[5-[(1S,2S)-1-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]tetrazol-1-yl]propanoate
CID 15343740
2-[5-[1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]tetrazol-1-yl]propanoic acid
CID 146176408
2-[5-[(1S)-2-(1-benzothiophen-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]hexanoic acid
CID 122439556
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
CID 91758252
benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate
CID 144870794
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
CID 10767974
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
CID 177479953
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate?
The IUPAC name of methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate (CID 122439526) is methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate is COC(=O)C(C)n1nnnc1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate?
The InChIKey is GPSJDTVOVMVTMW-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15(20(27)29-2)26-19(23-24-25-26)18(13-16-9-5-3-6-10-16)22-21(28)30-14-17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3,(H,22,28)/t15?,18-/m0/s1.
What are the key properties of methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate?
methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate has a molecular weight of 409.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate is sourced from PubChem (CID 122439526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).