acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate

C50H80ClNO25S2 — CID 123215357

IUPACacetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate
SMILESCC(=O)O.CO.COC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1.COC(=O)CCOCC(N)(COCCC(=O)OC)COCCC(=O)OC.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C24H36O11S.C16H29NO9.C7H7ClO2S.C2H4O2.CH4O/c1-19-5-7-20(8-6-19)36(28,29)18-24(15-33-12-9-21(25)30-2,16-34-13-10-22(26)31-3)17-35-14-11-23(27)32-4;1-21-13(18)4-7-24-10-16(17,11-25-8-5-14(19)22-2)12-26-9-6-15(20)23-3;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4;1-2/h5-8H,9-18H2,1-4H3;4-12,17H2,1-3H3;2-5H,1H3;1H3,(H,3,4);2H,1H3
InChIKeyDEAFKIGUGRGTBZ-UHFFFAOYSA-N
MW1194.76 g/mol
LogP2.54
Rot. Bonds34

About acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate

acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate (PubChem CID 123215357) has the molecular formula C50H80ClNO25S2 and a molecular weight of 1194.76 g/mol. Its IUPAC name is acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate.

Molecular Properties

Compound Nameacetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate
PubChem CID123215357
Molecular FormulaC50H80ClNO25S2
Molecular Weight1194.76 g/mol
Exact Mass1193.41
IUPAC Nameacetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate
SMILESCC(=O)O.CO.COC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1.COC(=O)CCOCC(N)(COCCC(=O)OC)COCCC(=O)OC.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C24H36O11S.C16H29NO9.C7H7ClO2S.C2H4O2.CH4O/c1-19-5-7-20(8-6-19)36(28,29)18-24(15-33-12-9-21(25)30-2,16-34-13-10-22(26)31-3)17-35-14-11-23(27)32-4;1-21-13(18)4-7-24-10-16(17,11-25-8-5-14(19)22-2)12-26-9-6-15(20)23-3;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4;1-2/h5-8H,9-18H2,1-4H3;4-12,17H2,1-3H3;2-5H,1H3;1H3,(H,3,4);2H,1H3
InChIKeyDEAFKIGUGRGTBZ-UHFFFAOYSA-N
XLogP2.54
TPSA365.01 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.76
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate with MolForge

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Related Compounds

methyl 3-[2-[(3-methoxy-3-oxopropoxy)methyl]-2-methyl-3-(4-methylphenyl)sulfonylpropoxy]propanoate
CID 58340324
3-[2,2-bis[[3-(hydroxyamino)-3-oxopropoxy]methyl]-3-(4-methylphenyl)sulfonylpropoxy]-N-hydroxypropanamide
CID 58340322
1-[2-(methoxymethoxymethyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propyl]sulfonyl-4-methylbenzene
CID 19936239
2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxymethyl]-3-(3-methoxy-3-oxopropoxy)-2-[(4-methylphenyl)sulfonylamino]propoxy]ethoxy]acetic acid
CID 70672071
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate
CID 86592570
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
CID 14709852
methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate
CID 150632807
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid
CID 15952534
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409

Frequently Asked Questions

What is the IUPAC name of acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The IUPAC name of acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate (CID 123215357) is acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate.
What is the SMILES notation for acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The canonical SMILES for acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate is CC(=O)O.CO.COC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)CS(=O)(=O)c1ccc(C)cc1.COC(=O)CCOCC(N)(COCCC(=O)OC)COCCC(=O)OC.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
The InChIKey is DEAFKIGUGRGTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O11S.C16H29NO9.C7H7ClO2S.C2H4O2.CH4O/c1-19-5-7-20(8-6-19)36(28,29)18-24(15-33-12-9-21(25)30-2,16-34-13-10-22(26)31-3)17-35-14-11-23(27)32-4;1-21-13(18)4-7-24-10-16(17,11-25-8-5-14(19)22-2)12-26-9-6-15(20)23-3;1-6-2-4-7(5-3-6)11(8,9)10;1-2(3)4;1-2/h5-8H,9-18H2,1-4H3;4-12,17H2,1-3H3;2-5H,1H3;1H3,(H,3,4);2H,1H3.
What are the key properties of acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate?
acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate has a molecular weight of 1194.76 g/mol, XLogP of 2.54, 34 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methanol;methyl 3-[2-amino-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate;4-methylbenzenesulfonyl chloride;methyl 3-[2,2-bis[(3-methoxy-3-oxopropoxy)methyl]-3-(4-methylphenyl)sulfonylpropoxy]propanoate is sourced from PubChem (CID 123215357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).