ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate

C23H25Cl2NO5 — CID 155812032

IUPACethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
SMILESC=CCC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C23H25Cl2NO5/c1-3-5-20(27)26-19(21(28)22(29)23(30)31-4-2)10-14-6-8-15(9-7-14)16-11-17(24)13-18(25)12-16/h3,6-9,11-13,19,21-22,28-29H,1,4-5,10H2,2H3,(H,26,27)/t19-,21+,22-/m0/s1
InChIKeyMTWLBPCEUYRJIC-NNWRFLSQSA-N
MW466.36 g/mol
LogP3.55
Rot. Bonds10

About ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate

ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate (PubChem CID 155812032) has the molecular formula C23H25Cl2NO5 and a molecular weight of 466.36 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
PubChem CID155812032
Molecular FormulaC23H25Cl2NO5
Molecular Weight466.36 g/mol
Exact Mass465.11
IUPAC Nameethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
SMILESC=CCC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C23H25Cl2NO5/c1-3-5-20(27)26-19(21(28)22(29)23(30)31-4-2)10-14-6-8-15(9-7-14)16-11-17(24)13-18(25)12-16/h3,6-9,11-13,19,21-22,28-29H,1,4-5,10H2,2H3,(H,26,27)/t19-,21+,22-/m0/s1
InChIKeyMTWLBPCEUYRJIC-NNWRFLSQSA-N
XLogP3.55
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate with MolForge

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Related Compounds

ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
CID 71550851
ethyl 5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoate
CID 71550707
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 91275416
ethyl 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 22557577
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
ethyl (2R,4S)-4-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 57204865
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 58280549
ethyl (2R,4S)-4-(4,4-dihydroxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 138720356

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
The IUPAC name of ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate (CID 155812032) is ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate.
What is the SMILES notation for ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
The canonical SMILES for ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate is C=CCC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H](O)[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
The InChIKey is MTWLBPCEUYRJIC-NNWRFLSQSA-N. The full InChI is InChI=1S/C23H25Cl2NO5/c1-3-5-20(27)26-19(21(28)22(29)23(30)31-4-2)10-14-6-8-15(9-7-14)16-11-17(24)13-18(25)12-16/h3,6-9,11-13,19,21-22,28-29H,1,4-5,10H2,2H3,(H,26,27)/t19-,21+,22-/m0/s1.
What are the key properties of ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate has a molecular weight of 466.36 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate is sourced from PubChem (CID 155812032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).