ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C18H24BrClN2O6 — CID 59984220

IUPACethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C18H24BrClN2O6/c1-5-27-15(24)8-13(11-6-10(20)7-12(19)16(11)25)22-14(23)9-21-17(26)28-18(2,3)4/h6-7,13,25H,5,8-9H2,1-4H3,(H,21,26)(H,22,23)/t13-/m1/s1
InChIKeyIKEXWBCPNKGNNS-CYBMUJFWSA-N
MW479.76 g/mol
LogP3.44
Rot. Bonds7

About ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 59984220) has the molecular formula C18H24BrClN2O6 and a molecular weight of 479.76 g/mol. Its IUPAC name is ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
PubChem CID59984220
Molecular FormulaC18H24BrClN2O6
Molecular Weight479.76 g/mol
Exact Mass478.05
IUPAC Nameethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C18H24BrClN2O6/c1-5-27-15(24)8-13(11-6-10(20)7-12(19)16(11)25)22-14(23)9-21-17(26)28-18(2,3)4/h6-7,13,25H,5,8-9H2,1-4H3,(H,21,26)(H,22,23)/t13-/m1/s1
InChIKeyIKEXWBCPNKGNNS-CYBMUJFWSA-N
XLogP3.44
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.76
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 20619340
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 67555347
ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
CID 59984237
ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 159893128
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
CID 130349957
ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 20619325
methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078
ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 20619323
ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171825950
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 118242159

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 59984220) is ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is CCOC(=O)C[C@@H](NC(=O)CNC(=O)OC(C)(C)C)c1cc(Cl)cc(Br)c1O.
What is the InChIKey of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is IKEXWBCPNKGNNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24BrClN2O6/c1-5-27-15(24)8-13(11-6-10(20)7-12(19)16(11)25)22-14(23)9-21-17(26)28-18(2,3)4/h6-7,13,25H,5,8-9H2,1-4H3,(H,21,26)(H,22,23)/t13-/m1/s1.
What are the key properties of ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 479.76 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 59984220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).