chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C49H76Cl3N3O17S — CID 159109109

IUPACchloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCC(=O)OCCl.Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1C.Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)CCCNC(=O)OC(C)(C)C)cc1C.O=S(=O)(Cl)OCCl
InChIInChI=1S/C26H40N2O8.C16H23NO4.C6H11ClO2.CH2Cl2O3S/c1-17-11-12-19(14-18(17)2)15-20(28-24(32)36-26(6,7)8)22(30)34-16-33-21(29)10-9-13-27-23(31)35-25(3,4)5;1-10-6-7-12(8-11(10)2)9-13(14(18)19)17-15(20)21-16(3,4)5;1-2-3-4-6(8)9-5-7;2-1-6-7(3,4)5/h11-12,14,20H,9-10,13,15-16H2,1-8H3,(H,27,31)(H,28,32);6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19);2-5H2,1H3;1H2/t20-;13-;;/m00../s1
InChIKeyKEGIUTKEHHYHCP-JVQMCQLVSA-N
MW1117.58 g/mol
LogP9.51
Rot. Bonds20

About chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 159109109) has the molecular formula C49H76Cl3N3O17S and a molecular weight of 1117.58 g/mol. Its IUPAC name is chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namechloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID159109109
Molecular FormulaC49H76Cl3N3O17S
Molecular Weight1117.58 g/mol
Exact Mass1115.40
IUPAC Namechloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCCCC(=O)OCCl.Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1C.Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)CCCNC(=O)OC(C)(C)C)cc1C.O=S(=O)(Cl)OCCl
InChIInChI=1S/C26H40N2O8.C16H23NO4.C6H11ClO2.CH2Cl2O3S/c1-17-11-12-19(14-18(17)2)15-20(28-24(32)36-26(6,7)8)22(30)34-16-33-21(29)10-9-13-27-23(31)35-25(3,4)5;1-10-6-7-12(8-11(10)2)9-13(14(18)19)17-15(20)21-16(3,4)5;1-2-3-4-6(8)9-5-7;2-1-6-7(3,4)5/h11-12,14,20H,9-10,13,15-16H2,1-8H3,(H,27,31)(H,28,32);6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19);2-5H2,1H3;1H2/t20-;13-;;/m00../s1
InChIKeyKEGIUTKEHHYHCP-JVQMCQLVSA-N
XLogP9.51
TPSA274.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.58
LogP ≤ 59.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90152346
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 58139666
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
(2R)-3-[4-(methoxymethoxy)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174196641
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680

Frequently Asked Questions

What is the IUPAC name of chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 159109109) is chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCC(=O)OCCl.Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1C.Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)CCCNC(=O)OC(C)(C)C)cc1C.O=S(=O)(Cl)OCCl.
What is the InChIKey of chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KEGIUTKEHHYHCP-JVQMCQLVSA-N. The full InChI is InChI=1S/C26H40N2O8.C16H23NO4.C6H11ClO2.CH2Cl2O3S/c1-17-11-12-19(14-18(17)2)15-20(28-24(32)36-26(6,7)8)22(30)34-16-33-21(29)10-9-13-27-23(31)35-25(3,4)5;1-10-6-7-12(8-11(10)2)9-13(14(18)19)17-15(20)21-16(3,4)5;1-2-3-4-6(8)9-5-7;2-1-6-7(3,4)5/h11-12,14,20H,9-10,13,15-16H2,1-8H3,(H,27,31)(H,28,32);6-8,13H,9H2,1-5H3,(H,17,20)(H,18,19);2-5H2,1H3;1H2/t20-;13-;;/m00../s1.
What are the key properties of chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 1117.58 g/mol, XLogP of 9.51, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(chlorosulfonyloxy)methane;chloromethyl pentanoate;(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[(2S)-3-(3,4-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 159109109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).