ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate

C31H39NO3S — CID 101217247

IUPACethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate
SMILESCCOC(=O)[C@H]([C@@H](O)C(C)(C)Sc1ccccc1)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H39NO3S/c1-6-35-30(34)28(29(33)31(4,5)36-27-20-14-9-15-21-27)24(3)32(22-25-16-10-7-11-17-25)23(2)26-18-12-8-13-19-26/h7-21,23-24,28-29,33H,6,22H2,1-5H3/t23-,24-,28-,29+/m0/s1
InChIKeyQVLBFTRVUHTWNT-PJEHFJQTSA-N
MW505.72 g/mol
LogP6.75
Rot. Bonds12

About ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate

ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate (PubChem CID 101217247) has the molecular formula C31H39NO3S and a molecular weight of 505.72 g/mol. Its IUPAC name is ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate
PubChem CID101217247
Molecular FormulaC31H39NO3S
Molecular Weight505.72 g/mol
Exact Mass505.27
IUPAC Nameethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate
SMILESCCOC(=O)[C@H]([C@@H](O)C(C)(C)Sc1ccccc1)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H39NO3S/c1-6-35-30(34)28(29(33)31(4,5)36-27-20-14-9-15-21-27)24(3)32(22-25-16-10-7-11-17-25)23(2)26-18-12-8-13-19-26/h7-21,23-24,28-29,33H,6,22H2,1-5H3/t23-,24-,28-,29+/m0/s1
InChIKeyQVLBFTRVUHTWNT-PJEHFJQTSA-N
XLogP6.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate with MolForge

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Related Compounds

[(1S)-1-[(2S,3S)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11092190
[(1S)-1-[(2R,3R)-2-[bis(phenylsulfanyl)methyl]-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]ethyl] acetate
CID 11134748
S-phenyl (2R,3R,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 14248362
S-phenyl (2S,3S,4S)-4-(dibenzylamino)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 134904554
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135032594
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135032793
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135032937
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135033434
tert-butyl (E,2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyethyl]-5-phenylpent-4-enoate
CID 10972947
(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11211667
(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11338873
ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate
CID 11384475

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate?
The IUPAC name of ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate (CID 101217247) is ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate.
What is the SMILES notation for ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate?
The canonical SMILES for ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate is CCOC(=O)[C@H]([C@@H](O)C(C)(C)Sc1ccccc1)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate?
The InChIKey is QVLBFTRVUHTWNT-PJEHFJQTSA-N. The full InChI is InChI=1S/C31H39NO3S/c1-6-35-30(34)28(29(33)31(4,5)36-27-20-14-9-15-21-27)24(3)32(22-25-16-10-7-11-17-25)23(2)26-18-12-8-13-19-26/h7-21,23-24,28-29,33H,6,22H2,1-5H3/t23-,24-,28-,29+/m0/s1.
What are the key properties of ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate?
ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate has a molecular weight of 505.72 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]ethyl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanoate is sourced from PubChem (CID 101217247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).