methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H29ClN2O7S — CID 11605762

IUPACmethyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2=CC(=O)N(C(C)(C)C)S2(=O)=O)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29ClN2O7S/c1-21(2,3)25-18(26)12-17(33(25,29)30)14-9-8-13(10-15(14)23)11-16(19(27)31-7)24-20(28)32-22(4,5)6/h8-10,12,16H,11H2,1-7H3,(H,24,28)/t16-/m0/s1
InChIKeyZWVBBUBBEJJSQH-INIZCTEOSA-N
MW501.00 g/mol
LogP3.26
Rot. Bonds5

About methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11605762) has the molecular formula C22H29ClN2O7S and a molecular weight of 501.00 g/mol. Its IUPAC name is methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11605762
Molecular FormulaC22H29ClN2O7S
Molecular Weight501.00 g/mol
Exact Mass500.14
IUPAC Namemethyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2=CC(=O)N(C(C)(C)C)S2(=O)=O)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29ClN2O7S/c1-21(2,3)25-18(26)12-17(33(25,29)30)14-9-8-13(10-15(14)23)11-16(19(27)31-7)24-20(28)32-22(4,5)6/h8-10,12,16H,11H2,1-7H3,(H,24,28)/t16-/m0/s1
InChIKeyZWVBBUBBEJJSQH-INIZCTEOSA-N
XLogP3.26
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-amino-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11664366
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166462068
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11605762) is methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(C2=CC(=O)N(C(C)(C)C)S2(=O)=O)c(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZWVBBUBBEJJSQH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29ClN2O7S/c1-21(2,3)25-18(26)12-17(33(25,29)30)14-9-8-13(10-15(14)23)11-16(19(27)31-7)24-20(28)32-22(4,5)6/h8-10,12,16H,11H2,1-7H3,(H,24,28)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 501.00 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)-3-chlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11605762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).