tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate

C18H27BrN2O3 — CID 165404735

IUPACtert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C18H27BrN2O3/c1-11(2)9-15(21-17(23)24-18(4,5)6)16(22)20-13-7-8-14(19)12(3)10-13/h7-8,10-11,15H,9H2,1-6H3,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyXVZQXONUNQAFAW-OAHLLOKOSA-N
MW399.33 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 165404735) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID165404735
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Nametert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C18H27BrN2O3/c1-11(2)9-15(21-17(23)24-18(4,5)6)16(22)20-13-7-8-14(19)12(3)10-13/h7-8,10-11,15H,9H2,1-6H3,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyXVZQXONUNQAFAW-OAHLLOKOSA-N
XLogP4.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
CID 22823403
tert-butyl 4-(4-bromo-3-methylanilino)-4-oxobutanoate
CID 106706877
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate (CID 165404735) is tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cc(NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XVZQXONUNQAFAW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-11(2)9-15(21-17(23)24-18(4,5)6)16(22)20-13-7-8-14(19)12(3)10-13/h7-8,10-11,15H,9H2,1-6H3,(H,20,22)(H,21,23)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 399.33 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromo-3-methylanilino)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 165404735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).