ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate

C21H24Cl2N2O5 — CID 71550851

IUPACethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
SMILESCCOC(=O)C(O)C(O)C(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CN
InChIInChI=1S/C21H24Cl2N2O5/c1-2-30-21(29)20(28)19(27)17(25-18(26)11-24)7-12-3-5-13(6-4-12)14-8-15(22)10-16(23)9-14/h3-6,8-10,17,19-20,27-28H,2,7,11,24H2,1H3,(H,25,26)
InChIKeyNZNDCTDVWWVABS-UHFFFAOYSA-N
MW455.34 g/mol
LogP1.93
Rot. Bonds9

About ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate

ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate (PubChem CID 71550851) has the molecular formula C21H24Cl2N2O5 and a molecular weight of 455.34 g/mol. Its IUPAC name is ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate.

Molecular Properties

Compound Nameethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
PubChem CID71550851
Molecular FormulaC21H24Cl2N2O5
Molecular Weight455.34 g/mol
Exact Mass454.11
IUPAC Nameethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
SMILESCCOC(=O)C(O)C(O)C(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CN
InChIInChI=1S/C21H24Cl2N2O5/c1-2-30-21(29)20(28)19(27)17(25-18(26)11-24)7-12-3-5-13(6-4-12)14-8-15(22)10-16(23)9-14/h3-6,8-10,17,19-20,27-28H,2,7,11,24H2,1H3,(H,25,26)
InChIKeyNZNDCTDVWWVABS-UHFFFAOYSA-N
XLogP1.93
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,3R,4S)-4-(but-3-enoylamino)-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate
CID 155812032
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 (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
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146
(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
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
CID 151983451
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
The IUPAC name of ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate (CID 71550851) is ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate.
What is the SMILES notation for ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
The canonical SMILES for ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate is CCOC(=O)C(O)C(O)C(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)NC(=O)CN.
What is the InChIKey of ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
The InChIKey is NZNDCTDVWWVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5/c1-2-30-21(29)20(28)19(27)17(25-18(26)11-24)7-12-3-5-13(6-4-12)14-8-15(22)10-16(23)9-14/h3-6,8-10,17,19-20,27-28H,2,7,11,24H2,1H3,(H,25,26).
What are the key properties of ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate?
ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate has a molecular weight of 455.34 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-aminoacetyl)amino]-5-[4-(3,5-dichlorophenyl)phenyl]-2,3-dihydroxypentanoate is sourced from PubChem (CID 71550851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).