(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C19H27NO9S — CID 134888790

IUPAC(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO9S/c1-13-5-7-14(8-6-13)30(25,26)28-12-11-27-17(23)15(9-10-16(21)22)20-18(24)29-19(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyIFFOOULBVRROQL-HNNXBMFYSA-N
MW445.49 g/mol
LogP2.00
Rot. Bonds10

About (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 134888790) has the molecular formula C19H27NO9S and a molecular weight of 445.49 g/mol. Its IUPAC name is (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID134888790
Molecular FormulaC19H27NO9S
Molecular Weight445.49 g/mol
Exact Mass445.14
IUPAC Name(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27NO9S/c1-13-5-7-14(8-6-13)30(25,26)28-12-11-27-17(23)15(9-10-16(21)22)20-18(24)29-19(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,20,24)(H,21,22)/t15-/m0/s1
InChIKeyIFFOOULBVRROQL-HNNXBMFYSA-N
XLogP2.00
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
Methyl(4S)-4-[(tert-butoxy)carbonylamino]-5-[(4-methylphenyl)sulfonyloxy]pentanoate
CID 15933198
N-[(1,1-Dimethylethoxy)carbonyl]-O-[(4-methylphenyl)sulfonyl]-L-homoserine methyl ester
CID 29974664
Ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 44608781
Ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 87241519
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
CID 154287437
[[1-Ethoxy-5-(4-methylphenyl)sulfonyloxy-1-oxo-3-(trifluoromethyl)pentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamic acid
CID 176138324
2-tert-Butoxycarbonylamino-6-(toluene-4-sulfonylamino)-hexanoic acid
CID 3239133
Tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134838011
(S)-2-((tert-Butoxycarbonyl)amino)-6-(4-methylphenylsulfonamido)hexanoic acid
CID 1991702
Tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10343374
(2S)-5-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 13944961

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 134888790) is (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)OCCOC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is IFFOOULBVRROQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27NO9S/c1-13-5-7-14(8-6-13)30(25,26)28-12-11-27-17(23)15(9-10-16(21)22)20-18(24)29-19(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,20,24)(H,21,22)/t15-/m0/s1.
What are the key properties of (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 445.49 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 134888790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).