propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate

C18H28N2O3 — CID 10958189

IUPACpropan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
InChIKeyNWUWYYSKZYIQAE-WMCAAGNKSA-N
MW320.43 g/mol
LogP3.33
Rot. Bonds6

About propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate

propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 10958189) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
PubChem CID10958189
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namepropan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1
InChIInChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1
InChIKeyNWUWYYSKZYIQAE-WMCAAGNKSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate (CID 10958189) is propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate is Cc1ccc(C(C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)cc1.
What is the InChIKey of propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is NWUWYYSKZYIQAE-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-3-methyl-1-[1-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10958189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).