methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate

C22H31BrN2O6 — CID 42645188

IUPACmethyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(NC(=O)OC(C)(C)C)CCO[C@@H]1c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C22H31BrN2O6/c1-13(2)16(18(26)29-6)24-19(27)22(25-20(28)31-21(3,4)5)11-12-30-17(22)14-7-9-15(23)10-8-14/h7-10,13,16-17H,11-12H2,1-6H3,(H,24,27)(H,25,28)/t16-,17-,22+/m1/s1
InChIKeyKHOCLMYXNDVMLG-YVHKJVDXSA-N
MW499.40 g/mol
LogP3.49
Rot. Bonds6

About methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate

methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 42645188) has the molecular formula C22H31BrN2O6 and a molecular weight of 499.40 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate
PubChem CID42645188
Molecular FormulaC22H31BrN2O6
Molecular Weight499.40 g/mol
Exact Mass498.14
IUPAC Namemethyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@]1(NC(=O)OC(C)(C)C)CCO[C@@H]1c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C22H31BrN2O6/c1-13(2)16(18(26)29-6)24-19(27)22(25-20(28)31-21(3,4)5)11-12-30-17(22)14-7-9-15(23)10-8-14/h7-10,13,16-17H,11-12H2,1-6H3,(H,24,27)(H,25,28)/t16-,17-,22+/m1/s1
InChIKeyKHOCLMYXNDVMLG-YVHKJVDXSA-N
XLogP3.49
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate
CID 23651055
methyl (2S)-2-[[(2R,3S)-3-amino-2-(4-bromophenyl)oxolane-3-carbonyl]amino]-3-methylbutanoate
CID 42644734
tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate
CID 23651214
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-morpholin-4-ylphenyl)oxolane-3-carboxylate
CID 23651507
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
tert-butyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-yloxolane-3-carboxylate
CID 23651060
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] 4-bromobenzoate
CID 139369687
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl 2-[[2-[[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-methylbutanoate
CID 66620286
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate (CID 42645188) is methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)[C@]1(NC(=O)OC(C)(C)C)CCO[C@@H]1c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is KHOCLMYXNDVMLG-YVHKJVDXSA-N. The full InChI is InChI=1S/C22H31BrN2O6/c1-13(2)16(18(26)29-6)24-19(27)22(25-20(28)31-21(3,4)5)11-12-30-17(22)14-7-9-15(23)10-8-14/h7-10,13,16-17H,11-12H2,1-6H3,(H,24,27)(H,25,28)/t16-,17-,22+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 499.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42645188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).