methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate

C21H34ClNO6S — CID 56655942

IUPACmethyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate
SMILESCOC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](CCCCCl)NS(=O)C(C)(C)C
InChIInChI=1S/C21H34ClNO6S/c1-21(2,3)30(25)23-15(10-8-9-11-22)18(20(24)29-7)14-12-16(26-4)19(28-6)17(13-14)27-5/h12-13,15,18,23H,8-11H2,1-7H3/t15-,18-,30?/m1/s1
InChIKeyLOWHFTGKBDETJE-VNCBFWDDSA-N
MW464.02 g/mol
LogP3.80
Rot. Bonds12

About methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate

methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate (PubChem CID 56655942) has the molecular formula C21H34ClNO6S and a molecular weight of 464.02 g/mol. Its IUPAC name is methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate
PubChem CID56655942
Molecular FormulaC21H34ClNO6S
Molecular Weight464.02 g/mol
Exact Mass463.18
IUPAC Namemethyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate
SMILESCOC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](CCCCCl)NS(=O)C(C)(C)C
InChIInChI=1S/C21H34ClNO6S/c1-21(2,3)30(25)23-15(10-8-9-11-22)18(20(24)29-7)14-12-16(26-4)19(28-6)17(13-14)27-5/h12-13,15,18,23H,8-11H2,1-7H3/t15-,18-,30?/m1/s1
InChIKeyLOWHFTGKBDETJE-VNCBFWDDSA-N
XLogP3.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.02
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-(2,3,4-trimethoxyphenyl)acetate
CID 56839274
[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium
CID 23378435
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
ethyl 4-(tert-butylsulfinylamino)-4-(2,4-dimethoxy-3-pyridinyl)-2-methylbutanoate
CID 69082487
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
4-[(1S)-1-(tert-butylsulfinylamino)propyl]pyridine-2-carboxamide
CID 59278114
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
CID 11065938
4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 67729285
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
3-amino-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butanamide
CID 119720284

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate?
The IUPAC name of methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate (CID 56655942) is methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate.
What is the SMILES notation for methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate?
The canonical SMILES for methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate is COC(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](CCCCCl)NS(=O)C(C)(C)C.
What is the InChIKey of methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate?
The InChIKey is LOWHFTGKBDETJE-VNCBFWDDSA-N. The full InChI is InChI=1S/C21H34ClNO6S/c1-21(2,3)30(25)23-15(10-8-9-11-22)18(20(24)29-7)14-12-16(26-4)19(28-6)17(13-14)27-5/h12-13,15,18,23H,8-11H2,1-7H3/t15-,18-,30?/m1/s1.
What are the key properties of methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate?
methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate has a molecular weight of 464.02 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(tert-butylsulfinylamino)-7-chloro-2-(3,4,5-trimethoxyphenyl)heptanoate is sourced from PubChem (CID 56655942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).