S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate

C39H36N2O3S — CID 101207634

IUPACS-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate
SMILESCc1ccc(SC(=O)[C@@H](NCc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H36N2O3S/c1-27-20-22-30(23-21-27)45-38(42)37(40-25-29-14-6-3-7-15-29)36(24-28-12-4-2-5-13-28)41-39(43)44-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-37,40H,24-26H2,1H3,(H,41,43)/t36-,37-/m0/s1
InChIKeyWBGAJRZQAVFLRD-BCRBLDSWSA-N
MW612.80 g/mol
LogP7.92
Rot. Bonds11

About S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate

S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate (PubChem CID 101207634) has the molecular formula C39H36N2O3S and a molecular weight of 612.80 g/mol. Its IUPAC name is S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate
PubChem CID101207634
Molecular FormulaC39H36N2O3S
Molecular Weight612.80 g/mol
Exact Mass612.24
IUPAC NameS-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate
SMILESCc1ccc(SC(=O)[C@@H](NCc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C39H36N2O3S/c1-27-20-22-30(23-21-27)45-38(42)37(40-25-29-14-6-3-7-15-29)36(24-28-12-4-2-5-13-28)41-39(43)44-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-37,40H,24-26H2,1H3,(H,41,43)/t36-,37-/m0/s1
InChIKeyWBGAJRZQAVFLRD-BCRBLDSWSA-N
XLogP7.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-deuterio-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid
CID 24773494
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 44890403
[(2S,3S)-1-[[(2S,4S,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 68794126
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11049741
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate?
The IUPAC name of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate (CID 101207634) is S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate.
What is the SMILES notation for S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate?
The canonical SMILES for S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate is Cc1ccc(SC(=O)[C@@H](NCc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate?
The InChIKey is WBGAJRZQAVFLRD-BCRBLDSWSA-N. The full InChI is InChI=1S/C39H36N2O3S/c1-27-20-22-30(23-21-27)45-38(42)37(40-25-29-14-6-3-7-15-29)36(24-28-12-4-2-5-13-28)41-39(43)44-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-37,40H,24-26H2,1H3,(H,41,43)/t36-,37-/m0/s1.
What are the key properties of S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate?
S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate has a molecular weight of 612.80 g/mol, XLogP of 7.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanethioate is sourced from PubChem (CID 101207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).