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

C20H32N2O3 — CID 22856215

IUPACbutan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)CC)C(C)C)cc1
InChIInChI=1S/C20H32N2O3/c1-6-15(5)25-20(24)22-18(14(3)4)19(23)21-13-12-17-10-8-16(7-2)9-11-17/h8-11,14-15,18H,6-7,12-13H2,1-5H3,(H,21,23)(H,22,24)/t15?,18-/m0/s1
InChIKeyKEEXROQZEBMAQC-PKHIMPSTSA-N
MW348.49 g/mol
LogP3.46
Rot. Bonds9

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

butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22856215) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebutan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID22856215
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namebutan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)CC)C(C)C)cc1
InChIInChI=1S/C20H32N2O3/c1-6-15(5)25-20(24)22-18(14(3)4)19(23)21-13-12-17-10-8-16(7-2)9-11-17/h8-11,14-15,18H,6-7,12-13H2,1-5H3,(H,21,23)(H,22,24)/t15?,18-/m0/s1
InChIKeyKEEXROQZEBMAQC-PKHIMPSTSA-N
XLogP3.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22856211
propan-2-yl N-[1-[1-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 15215908
N-[2-(4-ethylphenyl)ethyl]-2-hydroxypropanamide
CID 115140882
2-(aminomethyl)-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 115187566
(2S)-2-amino-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 94689619
N-[2-(4-butoxyphenyl)ethyl]-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55868555
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
N-[2-(4-ethylphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119760944
2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 115188642
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167178809
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119548129

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 22856215) is butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)CC)C(C)C)cc1.
What is the InChIKey of butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KEEXROQZEBMAQC-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-6-15(5)25-20(24)22-18(14(3)4)19(23)21-13-12-17-10-8-16(7-2)9-11-17/h8-11,14-15,18H,6-7,12-13H2,1-5H3,(H,21,23)(H,22,24)/t15?,18-/m0/s1.
What are the key properties of butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 348.49 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[(2S)-1-[2-(4-ethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22856215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).