1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C40H55BrN2O10 — CID 160938314

IUPAC1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC#CCBr.CC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)cc1.CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5.C16H23NO5.C4H5Br/c1-6-8-13-25-16-11-9-15(10-12-16)14-17(18(22)24-7-2)21-19(23)26-20(3,4)5;1-5-21-14(19)13(17-15(20)22-16(2,3)4)10-11-6-8-12(18)9-7-11;1-2-3-4-5/h9-12,17H,7,13-14H2,1-5H3,(H,21,23);6-9,13,18H,5,10H2,1-4H3,(H,17,20);4H2,1H3/t17-;13-;/m00./s1
InChIKeySUDZFJUBQSDMDW-BACLKCEISA-N
MW803.79 g/mol
LogP6.88
Rot. Bonds12

About 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 160938314) has the molecular formula C40H55BrN2O10 and a molecular weight of 803.79 g/mol. Its IUPAC name is 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID160938314
Molecular FormulaC40H55BrN2O10
Molecular Weight803.79 g/mol
Exact Mass802.30
IUPAC Name1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC#CCBr.CC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)cc1.CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO5.C16H23NO5.C4H5Br/c1-6-8-13-25-16-11-9-15(10-12-16)14-17(18(22)24-7-2)21-19(23)26-20(3,4)5;1-5-21-14(19)13(17-15(20)22-16(2,3)4)10-11-6-8-12(18)9-7-11;1-2-3-4-5/h9-12,17H,7,13-14H2,1-5H3,(H,21,23);6-9,13,18H,5,10H2,1-4H3,(H,17,20);4H2,1H3/t17-;13-;/m00./s1
InChIKeySUDZFJUBQSDMDW-BACLKCEISA-N
XLogP6.88
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.79
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118260243
3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate
CID 160719482
methyl 2-[[(2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 118263479
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126673261
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
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 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 160938314) is 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC#CCBr.CC#CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)cc1.CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SUDZFJUBQSDMDW-BACLKCEISA-N. The full InChI is InChI=1S/C20H27NO5.C16H23NO5.C4H5Br/c1-6-8-13-25-16-11-9-15(10-12-16)14-17(18(22)24-7-2)21-19(23)26-20(3,4)5;1-5-21-14(19)13(17-15(20)22-16(2,3)4)10-11-6-8-12(18)9-7-11;1-2-3-4-5/h9-12,17H,7,13-14H2,1-5H3,(H,21,23);6-9,13,18H,5,10H2,1-4H3,(H,17,20);4H2,1H3/t17-;13-;/m00./s1.
What are the key properties of 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 803.79 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobut-2-yne;ethyl (2S)-3-(4-but-2-ynoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;ethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 160938314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).