2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H26N4O4 — CID 67687484

IUPAC2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(COc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C#N)C(C)C
InChIInChI=1S/C20H26N4O4/c1-13(2)17(24-19(26)28-20(4,5)12-22)18(25)23-14(3)11-27-16-8-6-15(10-21)7-9-16/h6-9,13-14,17H,11H2,1-5H3,(H,23,25)(H,24,26)/t14?,17-/m0/s1
InChIKeyYQSXXMARWFJTIT-JRZJBTRGSA-N
MW386.45 g/mol
LogP2.49
Rot. Bonds8

About 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67687484) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67687484
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(COc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C#N)C(C)C
InChIInChI=1S/C20H26N4O4/c1-13(2)17(24-19(26)28-20(4,5)12-22)18(25)23-14(3)11-27-16-8-6-15(10-21)7-9-16/h6-9,13-14,17H,11H2,1-5H3,(H,23,25)(H,24,26)/t14?,17-/m0/s1
InChIKeyYQSXXMARWFJTIT-JRZJBTRGSA-N
XLogP2.49
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67687484) is 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(COc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C#N)C(C)C.
What is the InChIKey of 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YQSXXMARWFJTIT-JRZJBTRGSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13(2)17(24-19(26)28-20(4,5)12-22)18(25)23-14(3)11-27-16-8-6-15(10-21)7-9-16/h6-9,13-14,17H,11H2,1-5H3,(H,23,25)(H,24,26)/t14?,17-/m0/s1.
What are the key properties of 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl N-[(2S)-1-[1-(4-cyanophenoxy)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67687484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).