(2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol

C34H38N2O — CID 172679393

IUPAC(2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol
SMILESCC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C34H38N2O/c1-34(2,3)26-19-17-25(18-20-26)22-35-23-32(37)31(21-24-11-5-4-6-12-24)36-33-29-15-9-7-13-27(29)28-14-8-10-16-30(28)33/h4-20,31-33,35-37H,21-23H2,1-3H3/t31-,32+/m0/s1
InChIKeyAEPIGNYJMRZRPV-AJQTZOPKSA-N
MW490.69 g/mol
LogP6.41
Rot. Bonds9

About (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol

(2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol (PubChem CID 172679393) has the molecular formula C34H38N2O and a molecular weight of 490.69 g/mol. Its IUPAC name is (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol
PubChem CID172679393
Molecular FormulaC34H38N2O
Molecular Weight490.69 g/mol
Exact Mass490.30
IUPAC Name(2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol
SMILESCC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C34H38N2O/c1-34(2,3)26-19-17-25(18-20-26)22-35-23-32(37)31(21-24-11-5-4-6-12-24)36-33-29-15-9-7-13-27(29)28-14-8-10-16-30(28)33/h4-20,31-33,35-37H,21-23H2,1-3H3/t31-,32+/m0/s1
InChIKeyAEPIGNYJMRZRPV-AJQTZOPKSA-N
XLogP6.41
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol with MolForge

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Related Compounds

(2R,3R)-4-[(4-tert-butylphenyl)methylamino]-2,3-dihydroxybutanoic acid
CID 166393862
(2R)-1-[(4-tert-butylphenyl)methylamino]propan-2-ol
CID 39244971
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
CID 115405867
3-(4-tert-butylphenyl)-1-phenylpropane-1,2-diol
CID 103459420
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
(2S)-1-(benzylamino)propan-2-ol
CID 964914
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol (CID 172679393) is (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol is CC(C)(C)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol?
The InChIKey is AEPIGNYJMRZRPV-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H38N2O/c1-34(2,3)26-19-17-25(18-20-26)22-35-23-32(37)31(21-24-11-5-4-6-12-24)36-33-29-15-9-7-13-27(29)28-14-8-10-16-30(28)33/h4-20,31-33,35-37H,21-23H2,1-3H3/t31-,32+/m0/s1.
What are the key properties of (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol?
(2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol has a molecular weight of 490.69 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(4-tert-butylphenyl)methylamino]-3-(9H-fluoren-9-ylamino)-4-phenylbutan-2-ol is sourced from PubChem (CID 172679393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).