(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C19H29NO7S2 — CID 87113641

IUPAC(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)OCCCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H29NO7S2/c1-14-6-8-15(9-7-14)29(24,25)26-11-5-12-28-13-10-16(17(21)22)20-18(23)27-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyODESCCFCRGWZBB-INIZCTEOSA-N
MW447.58 g/mol
LogP3.19
Rot. Bonds11

About (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 87113641) has the molecular formula C19H29NO7S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID87113641
Molecular FormulaC19H29NO7S2
Molecular Weight447.58 g/mol
Exact Mass447.14
IUPAC Name(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)OCCCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H29NO7S2/c1-14-6-8-15(9-7-14)29(24,25)26-11-5-12-28-13-10-16(17(21)22)20-18(23)27-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyODESCCFCRGWZBB-INIZCTEOSA-N
XLogP3.19
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 11003102
ethyl (5S)-6-iodo-2-[3-(4-methylphenyl)sulfonyloxypropyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 88941686
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
ditert-butyl (4S)-2-[[4-[3-(4-methylphenyl)sulfonyloxypropylamino]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120263
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
CID 131719947
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 87113641) is (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(S(=O)(=O)OCCCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is ODESCCFCRGWZBB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO7S2/c1-14-6-8-15(9-7-14)29(24,25)26-11-5-12-28-13-10-16(17(21)22)20-18(23)27-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 447.58 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 87113641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).