tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate

C23H35N3O6 — CID 23551299

IUPACtert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCC(C)CN(C(=O)N[C@@H](C)C(=O)CO)C(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35N3O6/c1-7-15(2)13-26(21(30)25-16(3)19(28)14-27)20(29)18-10-8-9-17(11-18)12-24-22(31)32-23(4,5)6/h8-11,15-16,27H,7,12-14H2,1-6H3,(H,24,31)(H,25,30)/t15?,16-/m0/s1
InChIKeyPLZZPKPKQBWNDH-LYKKTTPLSA-N
MW449.55 g/mol
LogP2.86
Rot. Bonds9

About tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 23551299) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID23551299
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
SMILESCCC(C)CN(C(=O)N[C@@H](C)C(=O)CO)C(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35N3O6/c1-7-15(2)13-26(21(30)25-16(3)19(28)14-27)20(29)18-10-8-9-17(11-18)12-24-22(31)32-23(4,5)6/h8-11,15-16,27H,7,12-14H2,1-6H3,(H,24,31)(H,25,30)/t15?,16-/m0/s1
InChIKeyPLZZPKPKQBWNDH-LYKKTTPLSA-N
XLogP2.86
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate (CID 23551299) is tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate is CCC(C)CN(C(=O)N[C@@H](C)C(=O)CO)C(=O)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is PLZZPKPKQBWNDH-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-7-15(2)13-26(21(30)25-16(3)19(28)14-27)20(29)18-10-8-9-17(11-18)12-24-22(31)32-23(4,5)6/h8-11,15-16,27H,7,12-14H2,1-6H3,(H,24,31)(H,25,30)/t15?,16-/m0/s1.
What are the key properties of tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(2S)-4-hydroxy-3-oxobutan-2-yl]carbamoyl-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 23551299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).