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

C27H37NO3S — CID 11465232

IUPACethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate
SMILESC=CCN([C@@H](C)c1ccccc1)[C@@H](C)[C@@H](C(=O)OCC)[C@@H](O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C27H37NO3S/c1-7-19-28(20(3)22-15-11-9-12-16-22)21(4)24(26(30)31-8-2)25(29)27(5,6)32-23-17-13-10-14-18-23/h7,9-18,20-21,24-25,29H,1,8,19H2,2-6H3/t20-,21-,24+,25+/m0/s1
InChIKeyTXHPGDIXKXRGLU-KXTAGPOFSA-N
MW455.66 g/mol
LogP5.74
Rot. Bonds12

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

ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate (PubChem CID 11465232) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate
PubChem CID11465232
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Nameethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate
SMILESC=CCN([C@@H](C)c1ccccc1)[C@@H](C)[C@@H](C(=O)OCC)[C@@H](O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C27H37NO3S/c1-7-19-28(20(3)22-15-11-9-12-16-22)21(4)24(26(30)31-8-2)25(29)27(5,6)32-23-17-13-10-14-18-23/h7,9-18,20-21,24-25,29H,1,8,19H2,2-6H3/t20-,21-,24+,25+/m0/s1
InChIKeyTXHPGDIXKXRGLU-KXTAGPOFSA-N
XLogP5.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-methylhexanethioate
CID 10093182
ethyl (2R,3R)-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxy-4-methylpentanoate
CID 101757505
ethyl (2S,3S)-2-[bis[(1R)-1-phenylethyl]amino]-3-hydroxy-4-methylpentanoate
CID 101757506
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
ethyl (2S,3S,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
CID 11350031
ethyl (2S,3R,4S)-2,5,5-trimethyl-1-[(1S)-1-phenylethyl]-4-phenylsulfanylpyrrolidine-3-carboxylate
CID 101217250
1-Benzyl-3-(1-hydroxyethyl)-4-(1-phenylsulfanylpropan-2-yl)azetidin-2-one
CID 67834008
(E)-2-(1-hydroxyethyl)-5-phenyl-3-[1-phenylethyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70279511
Ethyl 2-(dibenzylamino)-3-hydroxy-4-methylsulfanylbutanoate
CID 135386272

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate (CID 11465232) is ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate is C=CCN([C@@H](C)c1ccccc1)[C@@H](C)[C@@H](C(=O)OCC)[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]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate?
The InChIKey is TXHPGDIXKXRGLU-KXTAGPOFSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-7-19-28(20(3)22-15-11-9-12-16-22)21(4)24(26(30)31-8-2)25(29)27(5,6)32-23-17-13-10-14-18-23/h7,9-18,20-21,24-25,29H,1,8,19H2,2-6H3/t20-,21-,24+,25+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate?
ethyl (2R,3R)-3-hydroxy-4-methyl-2-[(1S)-1-[[(1S)-1-phenylethyl]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate has a molecular weight of 455.66 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 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]-prop-2-enylamino]ethyl]-4-phenylsulfanylpentanoate is sourced from PubChem (CID 11465232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).