benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate

C22H28N2O3 — CID 7298999

IUPACbenzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C22H28N2O3/c1-15(2)12-20(21(25)23-19-11-10-16(3)17(4)13-19)24-22(26)27-14-18-8-6-5-7-9-18/h5-11,13,15,20H,12,14H2,1-4H3,(H,23,25)(H,24,26)/t20-/m1/s1
InChIKeyUEFYUDBQTMTRKB-HXUWFJFHSA-N
MW368.48 g/mol
LogP4.58
Rot. Bonds7

About benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 7298999) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID7298999
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namebenzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C22H28N2O3/c1-15(2)12-20(21(25)23-19-11-10-16(3)17(4)13-19)24-22(26)27-14-18-8-6-5-7-9-18/h5-11,13,15,20H,12,14H2,1-4H3,(H,23,25)(H,24,26)/t20-/m1/s1
InChIKeyUEFYUDBQTMTRKB-HXUWFJFHSA-N
XLogP4.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
methyl 2-hydroxy-5-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]benzoate
CID 59193171
benzyl N-[(2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-(3,4-dimethylanilino)-1-oxopentan-2-yl]carbamate
CID 124587115
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
benzyl N-[2-[[2-[[(2R)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 129361447

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 7298999) is benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate is Cc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is UEFYUDBQTMTRKB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)12-20(21(25)23-19-11-10-16(3)17(4)13-19)24-22(26)27-14-18-8-6-5-7-9-18/h5-11,13,15,20H,12,14H2,1-4H3,(H,23,25)(H,24,26)/t20-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 368.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 7298999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).