tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

C24H31N3O6 — CID 70570561

IUPACtert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(NC(=O)C(O)CO)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O6/c1-24(2,3)33-23(32)25-13-21(30)27(4)14-16-6-5-7-18(12-16)17-8-10-19(11-9-17)26-22(31)20(29)15-28/h5-12,20,28-29H,13-15H2,1-4H3,(H,25,32)(H,26,31)
InChIKeyFLQFYSHSIHVRBA-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.13
Rot. Bonds8

About tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 70570561) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
PubChem CID70570561
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Nametert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(NC(=O)C(O)CO)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O6/c1-24(2,3)33-23(32)25-13-21(30)27(4)14-16-6-5-7-18(12-16)17-8-10-19(11-9-17)26-22(31)20(29)15-28/h5-12,20,28-29H,13-15H2,1-4H3,(H,25,32)(H,26,31)
InChIKeyFLQFYSHSIHVRBA-UHFFFAOYSA-N
XLogP2.13
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[[3-(4-acetamidophenyl)phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70571297
tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570581
tert-butyl N-[2-[[3-[4-(aminomethyl)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570674
4-[4-[3-[[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]phenyl]phenyl]piperazine-1-carboxylic acid
CID 123261697
tert-butyl N-[2-[methyl-[[3-[4-[methyl(oxan-4-yl)carbamoyl]phenyl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70570517
tert-butyl N-[2-[methyl-[[3-[2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70571052
N-[4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]phenyl]-3-hydroxypropanamide
CID 70572054
tert-butyl N-[2-[methyl-[[3-[2-(oxan-4-ylmethylcarbamoyl)pyrimidin-5-yl]phenyl]methyl]amino]-2-oxoethyl]carbamate
CID 70582790
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70570646
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
CID 70571430
tert-butyl N-[2-[[3-(2-chloropyrimidin-5-yl)phenyl]methyl-ethylamino]-2-oxoethyl]carbamate
CID 88768834

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (CID 70570561) is tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is CN(Cc1cccc(-c2ccc(NC(=O)C(O)CO)cc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The InChIKey is FLQFYSHSIHVRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-24(2,3)33-23(32)25-13-21(30)27(4)14-16-6-5-7-18(12-16)17-8-10-19(11-9-17)26-22(31)20(29)15-28/h5-12,20,28-29H,13-15H2,1-4H3,(H,25,32)(H,26,31).
What are the key properties of tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate has a molecular weight of 457.53 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[4-(2,3-dihydroxypropanoylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70570561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).