methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate

C30H33FN2O9S — CID 18345627

IUPACmethyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](NCC(=O)OCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H33FN2O9S/c1-30(2,33-29(36)41-20-21-7-5-4-6-8-21)27(28(35)39-3)32-19-26(34)40-17-18-43(37,38)25-15-13-24(14-16-25)42-23-11-9-22(31)10-12-23/h4-16,27,32H,17-20H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyRLJXELXEMQDFDB-MHZLTWQESA-N
MW616.66 g/mol
LogP3.77
Rot. Bonds14

About methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate

methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 18345627) has the molecular formula C30H33FN2O9S and a molecular weight of 616.66 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID18345627
Molecular FormulaC30H33FN2O9S
Molecular Weight616.66 g/mol
Exact Mass616.19
IUPAC Namemethyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](NCC(=O)OCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H33FN2O9S/c1-30(2,33-29(36)41-20-21-7-5-4-6-8-21)27(28(35)39-3)32-19-26(34)40-17-18-43(37,38)25-15-13-24(14-16-25)42-23-11-9-22(31)10-12-23/h4-16,27,32H,17-20H2,1-3H3,(H,33,36)/t27-/m0/s1
InChIKeyRLJXELXEMQDFDB-MHZLTWQESA-N
XLogP3.77
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(benzylamino)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126455592
methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 15295900
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
methyl 2-[(2-chloroacetyl)amino]-3,3-dimethyl-4-(4-phenoxyphenyl)sulfonylbutanoate
CID 22893204
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 59417479
(2R)-2-[2-(4-methylphenyl)sulfonylethyl]-2-(phenylmethoxycarbonylamino)pentanedioic acid
CID 22872513
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate (CID 18345627) is methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](NCC(=O)OCCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is RLJXELXEMQDFDB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33FN2O9S/c1-30(2,33-29(36)41-20-21-7-5-4-6-8-21)27(28(35)39-3)32-19-26(34)40-17-18-43(37,38)25-15-13-24(14-16-25)42-23-11-9-22(31)10-12-23/h4-16,27,32H,17-20H2,1-3H3,(H,33,36)/t27-/m0/s1.
What are the key properties of methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate?
methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 616.66 g/mol, XLogP of 3.77, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[2-[4-(4-fluorophenoxy)phenyl]sulfonylethoxy]-2-oxoethyl]amino]-3-methyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 18345627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).