benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate

C41H48ClNO14 — CID 160706686

IUPACbenzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate
SMILESCOC(=O)[C@H](CCCCCC(=O)COCC(=O)OCc1ccccc1)NC(=O)COCC(=O)OCc1ccccc1.O=C(Cl)COCC(=O)OCc1ccccc1
InChIInChI=1S/C30H37NO10.C11H11ClO4/c1-37-30(36)26(31-27(33)20-39-22-29(35)41-18-24-13-7-3-8-14-24)16-10-4-9-15-25(32)19-38-21-28(34)40-17-23-11-5-2-6-12-23;12-10(13)7-15-8-11(14)16-6-9-4-2-1-3-5-9/h2-3,5-8,11-14,26H,4,9-10,15-22H2,1H3,(H,31,33);1-5H,6-8H2/t26-;/m0./s1
InChIKeyRRHXVISFSMTYOG-SNYZSRNZSA-N
MW814.28 g/mol
LogP4.20
Rot. Bonds26

About benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate

benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate (PubChem CID 160706686) has the molecular formula C41H48ClNO14 and a molecular weight of 814.28 g/mol. Its IUPAC name is benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate.

Molecular Properties

Compound Namebenzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate
PubChem CID160706686
Molecular FormulaC41H48ClNO14
Molecular Weight814.28 g/mol
Exact Mass813.28
IUPAC Namebenzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate
SMILESCOC(=O)[C@H](CCCCCC(=O)COCC(=O)OCc1ccccc1)NC(=O)COCC(=O)OCc1ccccc1.O=C(Cl)COCC(=O)OCc1ccccc1
InChIInChI=1S/C30H37NO10.C11H11ClO4/c1-37-30(36)26(31-27(33)20-39-22-29(35)41-18-24-13-7-3-8-14-24)16-10-4-9-15-25(32)19-38-21-28(34)40-17-23-11-5-2-6-12-23;12-10(13)7-15-8-11(14)16-6-9-4-2-1-3-5-9/h2-3,5-8,11-14,26H,4,9-10,15-22H2,1H3,(H,31,33);1-5H,6-8H2/t26-;/m0./s1
InChIKeyRRHXVISFSMTYOG-SNYZSRNZSA-N
XLogP4.20
TPSA196.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.28
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2-chloro-2-oxoethoxy)acetate
CID 86175241
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
benzyl N-[(2R)-9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-oxononan-2-yl]carbamate
CID 158392584
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate
CID 118668585
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl 2-acetamidohexanedioate
CID 11811063

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate?
The IUPAC name of benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate (CID 160706686) is benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate.
What is the SMILES notation for benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate?
The canonical SMILES for benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate is COC(=O)[C@H](CCCCCC(=O)COCC(=O)OCc1ccccc1)NC(=O)COCC(=O)OCc1ccccc1.O=C(Cl)COCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate?
The InChIKey is RRHXVISFSMTYOG-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H37NO10.C11H11ClO4/c1-37-30(36)26(31-27(33)20-39-22-29(35)41-18-24-13-7-3-8-14-24)16-10-4-9-15-25(32)19-38-21-28(34)40-17-23-11-5-2-6-12-23;12-10(13)7-15-8-11(14)16-6-9-4-2-1-3-5-9/h2-3,5-8,11-14,26H,4,9-10,15-22H2,1H3,(H,31,33);1-5H,6-8H2/t26-;/m0./s1.
What are the key properties of benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate?
benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate has a molecular weight of 814.28 g/mol, XLogP of 4.20, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-chloro-2-oxoethoxy)acetate;methyl (2S)-8-oxo-9-(2-oxo-2-phenylmethoxyethoxy)-2-[[2-(2-oxo-2-phenylmethoxyethoxy)acetyl]amino]nonanoate is sourced from PubChem (CID 160706686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).