tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate

C21H31BrN2O5 — CID 123929810

IUPACtert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC(C)(C)C)C(=O)C(CC(C)C)OC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H31BrN2O5/c1-7-24(13-18(25)29-21(4,5)6)19(26)17(12-14(2)3)28-20(27)23-16-10-8-15(22)9-11-16/h8-11,14,17H,7,12-13H2,1-6H3,(H,23,27)
InChIKeyZCKWPXNLDSHEFR-UHFFFAOYSA-N
MW471.39 g/mol
LogP4.60
Rot. Bonds8

About tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate

tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate (PubChem CID 123929810) has the molecular formula C21H31BrN2O5 and a molecular weight of 471.39 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate
PubChem CID123929810
Molecular FormulaC21H31BrN2O5
Molecular Weight471.39 g/mol
Exact Mass470.14
IUPAC Nametert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC(C)(C)C)C(=O)C(CC(C)C)OC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H31BrN2O5/c1-7-24(13-18(25)29-21(4,5)6)19(26)17(12-14(2)3)28-20(27)23-16-10-8-15(22)9-11-16/h8-11,14,17H,7,12-13H2,1-6H3,(H,23,27)
InChIKeyZCKWPXNLDSHEFR-UHFFFAOYSA-N
XLogP4.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 118096987
tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propan-2-ylamino]acetate;tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-propylamino]acetate;tert-butyl 2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;tert-butyl 2-[methyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetate;[(2S)-4-methyl-1-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-(4-bromophenyl)carbamate;[(4S)-6-methyl-3-oxo-1-(1H-1,2,4-triazol-5-yl)heptan-4-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 161470248
2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid
CID 118096963
[(2S)-butan-2-yl] N-(4-bromophenyl)carbamate
CID 124750280
[(2S)-1-[[2-(dimethylsulfamoylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl] N-(4-bromophenyl)carbamate
CID 122551310
CID 139240078
CID 139240078
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
N-(4-bromophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965727
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528
tert-butyl (2S)-2-[(4-bromophenyl)sulfamoylamino]-4-methylpentanoate
CID 90397184
tert-butyl N-[4-[1-(4-methylpentan-2-ylamino)ethyl]phenyl]carbamate
CID 107253386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate?
The IUPAC name of tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate (CID 123929810) is tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate is CCN(CC(=O)OC(C)(C)C)C(=O)C(CC(C)C)OC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate?
The InChIKey is ZCKWPXNLDSHEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O5/c1-7-24(13-18(25)29-21(4,5)6)19(26)17(12-14(2)3)28-20(27)23-16-10-8-15(22)9-11-16/h8-11,14,17H,7,12-13H2,1-6H3,(H,23,27).
What are the key properties of tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate?
tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate has a molecular weight of 471.39 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate is sourced from PubChem (CID 123929810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).