benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate

C27H29FN2O6 — CID 11443343

IUPACbenzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(Cc1cc(F)cc(OCc2ccccc2)c1)C(O)CO
InChIInChI=1S/C27H29FN2O6/c28-22-11-21(12-23(14-22)35-17-19-7-3-1-4-8-19)13-24(25(32)16-31)30-26(33)15-29-27(34)36-18-20-9-5-2-6-10-20/h1-12,14,24-25,31-32H,13,15-18H2,(H,29,34)(H,30,33)
InChIKeyNSNKPHJODHMUKA-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.71
Rot. Bonds12

About benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 11443343) has the molecular formula C27H29FN2O6 and a molecular weight of 496.54 g/mol. Its IUPAC name is benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID11443343
Molecular FormulaC27H29FN2O6
Molecular Weight496.54 g/mol
Exact Mass496.20
IUPAC Namebenzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(Cc1cc(F)cc(OCc2ccccc2)c1)C(O)CO
InChIInChI=1S/C27H29FN2O6/c28-22-11-21(12-23(14-22)35-17-19-7-3-1-4-8-19)13-24(25(32)16-31)30-26(33)15-29-27(34)36-18-20-9-5-2-6-10-20/h1-12,14,24-25,31-32H,13,15-18H2,(H,29,34)(H,30,33)
InChIKeyNSNKPHJODHMUKA-UHFFFAOYSA-N
XLogP2.71
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

Phe Aminodiol isostere
CID 463294
benzyl N-[(7S,10S,13S)-7-(hydroxymethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]carbamate
CID 25232115
benzyl N-[1-[[1-[[2-hydroxy-2-(3-phenoxyphenyl)ethyl]amino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353809
[1-(1-Benzyl-2-{2-hydroxy-2-[3-(3-trifluoromethyl-phenoxy)-phenyl]-ethylcarbamoyl}-2-oxo-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44353821
(1-{1-Benzyl-2-[2-hydroxy-2-(3-phenoxy-phenyl)-ethylcarbamoyl]-2-oxo-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 44353838
benzyl N-[1-[[1-[[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353840
N-[(1S,2S,3S)-1-benzyl-2,3-dihydroxy-3-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]propyl]-2-phenoxy-acetamide
CID 57413723
Z-Phe-Tyr(Bu)-H
CID 44284304
(2S)-2-[(2S)-2-(Phenoxycarbonylamino)propanoylamino]-N-[(1S,4S,2R,3R)-2,3-dihydroxy-5-phenyl-1-benzyl-4-(phenoxycarbonylamino)pentyl]-3-methylbutanamide
CID 485965
benzyl N-[(3S,6S,9S)-3-[(1R,2R)-2-[(3S,6S,9S)-9-(benzyloxycarbonylamino)-6-isopropyl-5,8-dioxo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-1,2-dihydroxy-ethyl]-6-isopropyl-5,8-dioxo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]carbamate
CID 503816
(2S)-N-(4-{(2S)-2-[(2S)-2-(phenoxycarbonylamino)propanoylamino]-3-methylbutanoylamino}(1S,4S,2R,3R)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-3-methyl-2-(phenoxycarbonylamino)butanamide
CID 5482391
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-2-hydroxy-5-methyl-1-phenoxyhexan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90663756

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate (CID 11443343) is benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC(Cc1cc(F)cc(OCc2ccccc2)c1)C(O)CO.
What is the InChIKey of benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is NSNKPHJODHMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O6/c28-22-11-21(12-23(14-22)35-17-19-7-3-1-4-8-19)13-24(25(32)16-31)30-26(33)15-29-27(34)36-18-20-9-5-2-6-10-20/h1-12,14,24-25,31-32H,13,15-18H2,(H,29,34)(H,30,33).
What are the key properties of benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 496.54 g/mol, XLogP of 2.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[1-(3-fluoro-5-phenylmethoxyphenyl)-3,4-dihydroxybutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11443343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).