ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene

C26H34BrNO5 — CID 143719652

IUPACethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene
SMILESCCOC(=O)[C@H](C)CCNC(=O)CCC(=O)OCCBr.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H22BrNO5.C13H12/c1-3-19-13(18)10(2)6-8-15-11(16)4-5-12(17)20-9-7-14;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h10H,3-9H2,1-2H3,(H,15,16);2-10H,1H3/t10-;/m1./s1
InChIKeyQAWOBSXRYCQQRJ-HNCPQSOCSA-N
MW520.46 g/mol
LogP5.07
Rot. Bonds11

About ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene

ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene (PubChem CID 143719652) has the molecular formula C26H34BrNO5 and a molecular weight of 520.46 g/mol. Its IUPAC name is ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Nameethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene
PubChem CID143719652
Molecular FormulaC26H34BrNO5
Molecular Weight520.46 g/mol
Exact Mass519.16
IUPAC Nameethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene
SMILESCCOC(=O)[C@H](C)CCNC(=O)CCC(=O)OCCBr.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H22BrNO5.C13H12/c1-3-19-13(18)10(2)6-8-15-11(16)4-5-12(17)20-9-7-14;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h10H,3-9H2,1-2H3,(H,15,16);2-10H,1H3/t10-;/m1./s1
InChIKeyQAWOBSXRYCQQRJ-HNCPQSOCSA-N
XLogP5.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-2-methylbutanoate;1-methyl-4-phenylbenzene
CID 145264208
4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
CID 11856049
ethyl 3-methoxy-2-methylpropanoate;toluene
CID 175465833
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
4-amino-N-(3-phenoxypropyl)pentanamide;hydrochloride
CID 120559424
ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
CID 143719664
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 8971401
4-oxo-4-(4-phenylphenyl)-N-(3-propan-2-yloxypropyl)butanamide
CID 17475127
ethyl (4S)-2-methyl-4-[[4-oxo-4-(pyridin-4-ylmethylamino)butanoyl]amino]-5-(4-phenylphenyl)pentanoate
CID 155691563

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene?
The IUPAC name of ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene (CID 143719652) is ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene.
What is the SMILES notation for ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene?
The canonical SMILES for ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene is CCOC(=O)[C@H](C)CCNC(=O)CCC(=O)OCCBr.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene?
The InChIKey is QAWOBSXRYCQQRJ-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H22BrNO5.C13H12/c1-3-19-13(18)10(2)6-8-15-11(16)4-5-12(17)20-9-7-14;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h10H,3-9H2,1-2H3,(H,15,16);2-10H,1H3/t10-;/m1./s1.
What are the key properties of ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene?
ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene has a molecular weight of 520.46 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[[4-(2-bromoethoxy)-4-oxobutanoyl]amino]-2-methylbutanoate;1-methyl-4-phenylbenzene is sourced from PubChem (CID 143719652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).