3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid

C40H40N2O7S2 — CID 67730559

IUPAC3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CNc1cccc(Oc2cccc(C(=O)O)c2)c1)CSS(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40N2O7S2/c1-39(2,3)49-38(45)42-34(27-41-33-22-14-24-36(26-33)48-35-23-13-15-29(25-35)37(43)44)28-50-51(46,47)40(30-16-7-4-8-17-30,31-18-9-5-10-19-31)32-20-11-6-12-21-32/h4-26,34,41H,27-28H2,1-3H3,(H,42,45)(H,43,44)/t34-/m1/s1
InChIKeyQIRDBHKQELNAOW-UUWRZZSWSA-N
MW724.90 g/mol
LogP8.54
Rot. Bonds14

About 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid

3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid (PubChem CID 67730559) has the molecular formula C40H40N2O7S2 and a molecular weight of 724.90 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid
PubChem CID67730559
Molecular FormulaC40H40N2O7S2
Molecular Weight724.90 g/mol
Exact Mass724.23
IUPAC Name3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CNc1cccc(Oc2cccc(C(=O)O)c2)c1)CSS(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H40N2O7S2/c1-39(2,3)49-38(45)42-34(27-41-33-22-14-24-36(26-33)48-35-23-13-15-29(25-35)37(43)44)28-50-51(46,47)40(30-16-7-4-8-17-30,31-18-9-5-10-19-31)32-20-11-6-12-21-32/h4-26,34,41H,27-28H2,1-3H3,(H,42,45)(H,43,44)/t34-/m1/s1
InChIKeyQIRDBHKQELNAOW-UUWRZZSWSA-N
XLogP8.54
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid with MolForge

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Related Compounds

3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
(2S)-2-[[6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 22941566
3-(2-phenylpropylamino)benzoic acid
CID 43139349
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
CID 42637220
(2S,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoic acid
CID 10347845
3-(2-ethylsulfonylphenoxy)benzoic acid
CID 61395540
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055
tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate
CID 85362370

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid?
The IUPAC name of 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid (CID 67730559) is 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid is CC(C)(C)OC(=O)N[C@H](CNc1cccc(Oc2cccc(C(=O)O)c2)c1)CSS(=O)(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid?
The InChIKey is QIRDBHKQELNAOW-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H40N2O7S2/c1-39(2,3)49-38(45)42-34(27-41-33-22-14-24-36(26-33)48-35-23-13-15-29(25-35)37(43)44)28-50-51(46,47)40(30-16-7-4-8-17-30,31-18-9-5-10-19-31)32-20-11-6-12-21-32/h4-26,34,41H,27-28H2,1-3H3,(H,42,45)(H,43,44)/t34-/m1/s1.
What are the key properties of 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid?
3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid has a molecular weight of 724.90 g/mol, XLogP of 8.54, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfonylsulfanylpropyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 67730559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).