bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C76H96Br2N4O23 — CID 157185375

IUPACbis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CBr.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CBr.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO7.2C17H22BrNO5.C16H21NO6/c1-17-10-9-11-18(2)23(17)24(30)32-16-21(28)20(14-22(29)34-26(3,4)5)27-25(31)33-15-19-12-7-6-8-13-19;2*1-17(2,3)24-15(21)9-13(14(20)10-18)19-16(22)23-11-12-7-5-4-6-8-12;1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h6-13,20H,14-16H2,1-5H3,(H,27,31);2*4-8,13H,9-11H2,1-3H3,(H,19,22);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t20-;2*13-;12-/m0000/s1
InChIKeyAPBDBMBMJCYMBB-GFZNGZOESA-N
MW1593.42 g/mol
LogP12.11
Rot. Bonds29

About bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 157185375) has the molecular formula C76H96Br2N4O23 and a molecular weight of 1593.42 g/mol. Its IUPAC name is bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Namebis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID157185375
Molecular FormulaC76H96Br2N4O23
Molecular Weight1593.42 g/mol
Exact Mass1590.48
IUPAC Namebis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CBr.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CBr.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H31NO7.2C17H22BrNO5.C16H21NO6/c1-17-10-9-11-18(2)23(17)24(30)32-16-21(28)20(14-22(29)34-26(3,4)5)27-25(31)33-15-19-12-7-6-8-13-19;2*1-17(2,3)24-15(21)9-13(14(20)10-18)19-16(22)23-11-12-7-5-4-6-8-12;1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h6-13,20H,14-16H2,1-5H3,(H,27,31);2*4-8,13H,9-11H2,1-3H3,(H,19,22);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t20-;2*13-;12-/m0000/s1
InChIKeyAPBDBMBMJCYMBB-GFZNGZOESA-N
XLogP12.11
TPSA373.33 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.42
LogP ≤ 512.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
(5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 154009014
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate
CID 154941116
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 157185375) is bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CBr.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CBr.CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is APBDBMBMJCYMBB-GFZNGZOESA-N. The full InChI is InChI=1S/C26H31NO7.2C17H22BrNO5.C16H21NO6/c1-17-10-9-11-18(2)23(17)24(30)32-16-21(28)20(14-22(29)34-26(3,4)5)27-25(31)33-15-19-12-7-6-8-13-19;2*1-17(2,3)24-15(21)9-13(14(20)10-18)19-16(22)23-11-12-7-5-4-6-8-12;1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h6-13,20H,14-16H2,1-5H3,(H,27,31);2*4-8,13H,9-11H2,1-3H3,(H,19,22);4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t20-;2*13-;12-/m0000/s1.
What are the key properties of bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 1593.42 g/mol, XLogP of 12.11, 29 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 157185375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).