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

C24H33NO3S — CID 11384475

IUPACethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate
SMILESCCOC(=O)[C@H]([C@H](C)N[C@@H](C)c1ccccc1)[C@@H](O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C24H33NO3S/c1-6-28-23(27)21(18(3)25-17(2)19-13-9-7-10-14-19)22(26)24(4,5)29-20-15-11-8-12-16-20/h7-18,21-22,25-26H,6H2,1-5H3/t17-,18-,21+,22+/m0/s1
InChIKeyBNHOBKNBBCCXHD-MOXQZVSFSA-N
MW415.60 g/mol
LogP4.84
Rot. Bonds10

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

ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate (PubChem CID 11384475) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate
PubChem CID11384475
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Nameethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate
SMILESCCOC(=O)[C@H]([C@H](C)N[C@@H](C)c1ccccc1)[C@@H](O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C24H33NO3S/c1-6-28-23(27)21(18(3)25-17(2)19-13-9-7-10-14-19)22(26)24(4,5)29-20-15-11-8-12-16-20/h7-18,21-22,25-26H,6H2,1-5H3/t17-,18-,21+,22+/m0/s1
InChIKeyBNHOBKNBBCCXHD-MOXQZVSFSA-N
XLogP4.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
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CID 101397119
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate (CID 11384475) is ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate is CCOC(=O)[C@H]([C@H](C)N[C@@H](C)c1ccccc1)[C@@H](O)C(C)(C)Sc1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate?
The InChIKey is BNHOBKNBBCCXHD-MOXQZVSFSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-6-28-23(27)21(18(3)25-17(2)19-13-9-7-10-14-19)22(26)24(4,5)29-20-15-11-8-12-16-20/h7-18,21-22,25-26H,6H2,1-5H3/t17-,18-,21+,22+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate?
ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate has a molecular weight of 415.60 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]-4-phenylsulfanylpentanoate is sourced from PubChem (CID 11384475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).