(2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid

C35H44N2O4S — CID 87758464

IUPAC(2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C28H36N2O.C7H8O3S/c1-23(2)19-29-20-28(31)27(18-24-12-6-3-7-13-24)30(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26;1-6-4-2-3-5-7(6)11(8,9)10/h3-17,23,27-29,31H,18-22H2,1-2H3;2-5H,1H3,(H,8,9,10)/t27-,28+;/m0./s1
InChIKeySVRLWSOWWALJJS-DUZWKJOOSA-N
MW588.81 g/mol
LogP6.15
Rot. Bonds13

About (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid

(2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid (PubChem CID 87758464) has the molecular formula C35H44N2O4S and a molecular weight of 588.81 g/mol. Its IUPAC name is (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid
PubChem CID87758464
Molecular FormulaC35H44N2O4S
Molecular Weight588.81 g/mol
Exact Mass588.30
IUPAC Name(2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C28H36N2O.C7H8O3S/c1-23(2)19-29-20-28(31)27(18-24-12-6-3-7-13-24)30(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26;1-6-4-2-3-5-7(6)11(8,9)10/h3-17,23,27-29,31H,18-22H2,1-2H3;2-5H,1H3,(H,8,9,10)/t27-,28+;/m0./s1
InChIKeySVRLWSOWWALJJS-DUZWKJOOSA-N
XLogP6.15
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid?
The IUPAC name of (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid (CID 87758464) is (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid.
What is the SMILES notation for (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid?
The canonical SMILES for (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid is CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid?
The InChIKey is SVRLWSOWWALJJS-DUZWKJOOSA-N. The full InChI is InChI=1S/C28H36N2O.C7H8O3S/c1-23(2)19-29-20-28(31)27(18-24-12-6-3-7-13-24)30(21-25-14-8-4-9-15-25)22-26-16-10-5-11-17-26;1-6-4-2-3-5-7(6)11(8,9)10/h3-17,23,27-29,31H,18-22H2,1-2H3;2-5H,1H3,(H,8,9,10)/t27-,28+;/m0./s1.
What are the key properties of (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid?
(2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid has a molecular weight of 588.81 g/mol, XLogP of 6.15, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(dibenzylamino)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;2-methylbenzenesulfonic acid is sourced from PubChem (CID 87758464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).