benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate

C24H28BrNO5 — CID 153488908

IUPACbenzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
SMILESCc1ccc(COC(=O)CN(C(=O)CBr)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C24H28BrNO5/c1-17(2)23(24(29)31-16-19-7-5-4-6-8-19)26(21(27)13-25)14-22(28)30-15-20-11-9-18(3)10-12-20/h4-12,17,23H,13-16H2,1-3H3/t23-/m0/s1
InChIKeyFHJXDVFGKPRMOC-QHCPKHFHSA-N
MW490.39 g/mol
LogP4.03
Rot. Bonds10

About benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate

benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate (PubChem CID 153488908) has the molecular formula C24H28BrNO5 and a molecular weight of 490.39 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
PubChem CID153488908
Molecular FormulaC24H28BrNO5
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC Namebenzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
SMILESCc1ccc(COC(=O)CN(C(=O)CBr)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C24H28BrNO5/c1-17(2)23(24(29)31-16-19-7-5-4-6-8-19)26(21(27)13-25)14-22(28)30-15-20-11-9-18(3)10-12-20/h4-12,17,23H,13-16H2,1-3H3/t23-/m0/s1
InChIKeyFHJXDVFGKPRMOC-QHCPKHFHSA-N
XLogP4.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
CID 146569172
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl 2-[(2-bromoacetyl)-(2-methoxyethyl)amino]propanoate
CID 175377564
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
CID 146503042
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate (CID 153488908) is benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate is Cc1ccc(COC(=O)CN(C(=O)CBr)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?
The InChIKey is FHJXDVFGKPRMOC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28BrNO5/c1-17(2)23(24(29)31-16-19-7-5-4-6-8-19)26(21(27)13-25)14-22(28)30-15-20-11-9-18(3)10-12-20/h4-12,17,23H,13-16H2,1-3H3/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate has a molecular weight of 490.39 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 153488908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).