(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid

C22H23ClN2O8 — CID 11123649

IUPAC(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(Oc2cc(C[C@H](NC(C)=O)C(=O)O)ccc2O)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H23ClN2O8/c1-11(26)24-16(21(29)30)8-13-4-6-19(15(23)7-13)33-20-10-14(3-5-18(20)28)9-17(22(31)32)25-12(2)27/h3-7,10,16-17,28H,8-9H2,1-2H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32)/t16-,17-/m0/s1
InChIKeyUZXMCUPFNZQPGQ-IRXDYDNUSA-N
MW478.89 g/mol
LogP2.10
Rot. Bonds10

About (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid

(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid (PubChem CID 11123649) has the molecular formula C22H23ClN2O8 and a molecular weight of 478.89 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
PubChem CID11123649
Molecular FormulaC22H23ClN2O8
Molecular Weight478.89 g/mol
Exact Mass478.11
IUPAC Name(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(Oc2cc(C[C@H](NC(C)=O)C(=O)O)ccc2O)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H23ClN2O8/c1-11(26)24-16(21(29)30)8-13-4-6-19(15(23)7-13)33-20-10-14(3-5-18(20)28)9-17(22(31)32)25-12(2)27/h3-7,10,16-17,28H,8-9H2,1-2H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32)/t16-,17-/m0/s1
InChIKeyUZXMCUPFNZQPGQ-IRXDYDNUSA-N
XLogP2.10
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid
CID 10578530
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 19706524
(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 25158449
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid (CID 11123649) is (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid is CC(=O)N[C@@H](Cc1ccc(Oc2cc(C[C@H](NC(C)=O)C(=O)O)ccc2O)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid?
The InChIKey is UZXMCUPFNZQPGQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23ClN2O8/c1-11(26)24-16(21(29)30)8-13-4-6-19(15(23)7-13)33-20-10-14(3-5-18(20)28)9-17(22(31)32)25-12(2)27/h3-7,10,16-17,28H,8-9H2,1-2H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid?
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid has a molecular weight of 478.89 g/mol, XLogP of 2.10, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 11123649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).