benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C24H29BrN2O6 — CID 101255341

IUPACbenzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CBr)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29BrN2O6/c1-24(2,3)33-23(31)27-19(13-16-9-11-18(28)12-10-16)21(29)26-20(14-25)22(30)32-15-17-7-5-4-6-8-17/h4-12,19-20,28H,13-15H2,1-3H3,(H,26,29)(H,27,31)/t19-,20-/m0/s1
InChIKeyDEHFMNYNWXVJEP-PMACEKPBSA-N
MW521.41 g/mol
LogP3.45
Rot. Bonds9

About benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 101255341) has the molecular formula C24H29BrN2O6 and a molecular weight of 521.41 g/mol. Its IUPAC name is benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID101255341
Molecular FormulaC24H29BrN2O6
Molecular Weight521.41 g/mol
Exact Mass520.12
IUPAC Namebenzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CBr)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29BrN2O6/c1-24(2,3)33-23(31)27-19(13-16-9-11-18(28)12-10-16)21(29)26-20(14-25)22(30)32-15-17-7-5-4-6-8-17/h4-12,19-20,28H,13-15H2,1-3H3,(H,26,29)(H,27,31)/t19-,20-/m0/s1
InChIKeyDEHFMNYNWXVJEP-PMACEKPBSA-N
XLogP3.45
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753
benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 154718207
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 58877390
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 59217779
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 101255341) is benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CBr)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is DEHFMNYNWXVJEP-PMACEKPBSA-N. The full InChI is InChI=1S/C24H29BrN2O6/c1-24(2,3)33-23(31)27-19(13-16-9-11-18(28)12-10-16)21(29)26-20(14-25)22(30)32-15-17-7-5-4-6-8-17/h4-12,19-20,28H,13-15H2,1-3H3,(H,26,29)(H,27,31)/t19-,20-/m0/s1.
What are the key properties of benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 521.41 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 101255341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).