tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate

C23H24ClN3O4 — CID 71273922

IUPACtert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(Cl)c1C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H24ClN3O4/c1-14(26-22(30)31-23(2,3)4)19(28)12-16-8-6-10-18(24)20(16)21(29)27-17-9-5-7-15(11-17)13-25/h5-11,14H,12H2,1-4H3,(H,26,30)(H,27,29)/t14-/m0/s1
InChIKeyIYPPFSQTGGJJLW-AWEZNQCLSA-N
MW441.92 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate (PubChem CID 71273922) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate
PubChem CID71273922
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Nametert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(Cl)c1C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H24ClN3O4/c1-14(26-22(30)31-23(2,3)4)19(28)12-16-8-6-10-18(24)20(16)21(29)27-17-9-5-7-15(11-17)13-25/h5-11,14H,12H2,1-4H3,(H,26,30)(H,27,29)/t14-/m0/s1
InChIKeyIYPPFSQTGGJJLW-AWEZNQCLSA-N
XLogP4.49
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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3-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoic acid
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(2R)-2-(3-chloro-4-methylanilino)-N-(3-cyanophenyl)propanamide
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tert-butyl N-[1-[(3-cyanophenyl)sulfonylamino]-4-methyl-1-oxopentan-2-yl]carbamate
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tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate (CID 71273922) is tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(Cl)c1C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate?
The InChIKey is IYPPFSQTGGJJLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-14(26-22(30)31-23(2,3)4)19(28)12-16-8-6-10-18(24)20(16)21(29)27-17-9-5-7-15(11-17)13-25/h5-11,14H,12H2,1-4H3,(H,26,30)(H,27,29)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate has a molecular weight of 441.92 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71273922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).