benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate

C20H22N6O5 — CID 139635601

IUPACbenzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(Cn2nnnc2NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H22N6O5/c1-30-16-9-7-14(8-10-16)11-26-19(23-24-25-26)22-18(28)17(12-27)21-20(29)31-13-15-5-3-2-4-6-15/h2-10,17,27H,11-13H2,1H3,(H,21,29)(H,22,23,25,28)/t17-/m0/s1
InChIKeyGMZKMNLAOVDDLT-KRWDZBQOSA-N
MW426.43 g/mol
LogP0.96
Rot. Bonds9

About benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 139635601) has the molecular formula C20H22N6O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID139635601
Molecular FormulaC20H22N6O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Namebenzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(Cn2nnnc2NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H22N6O5/c1-30-16-9-7-14(8-10-16)11-26-19(23-24-25-26)22-18(28)17(12-27)21-20(29)31-13-15-5-3-2-4-6-15/h2-10,17,27H,11-13H2,1H3,(H,21,29)(H,22,23,25,28)/t17-/m0/s1
InChIKeyGMZKMNLAOVDDLT-KRWDZBQOSA-N
XLogP0.96
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate (CID 139635601) is benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc(Cn2nnnc2NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is GMZKMNLAOVDDLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-30-16-9-7-14(8-10-16)11-26-19(23-24-25-26)22-18(28)17(12-27)21-20(29)31-13-15-5-3-2-4-6-15/h2-10,17,27H,11-13H2,1H3,(H,21,29)(H,22,23,25,28)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 426.43 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-hydroxy-1-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139635601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).