(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid

C22H21Cl3N2O8 — CID 10578530

IUPAC(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(Cl)c(Oc2cc(C[C@H](NC(C)=O)C(=O)O)cc(Cl)c2O)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H21Cl3N2O8/c1-9(28)26-16(21(31)32)6-11-4-14(24)20(15(25)5-11)35-18-8-12(3-13(23)19(18)30)7-17(22(33)34)27-10(2)29/h3-5,8,16-17,30H,6-7H2,1-2H3,(H,26,28)(H,27,29)(H,31,32)(H,33,34)/t16-,17-/m0/s1
InChIKeyKJNOFSYNQYEEAG-IRXDYDNUSA-N
MW547.78 g/mol
LogP3.41
Rot. Bonds10

About (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid

(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid (PubChem CID 10578530) has the molecular formula C22H21Cl3N2O8 and a molecular weight of 547.78 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid
PubChem CID10578530
Molecular FormulaC22H21Cl3N2O8
Molecular Weight547.78 g/mol
Exact Mass546.04
IUPAC Name(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(Cl)c(Oc2cc(C[C@H](NC(C)=O)C(=O)O)cc(Cl)c2O)c(Cl)c1)C(=O)O
InChIInChI=1S/C22H21Cl3N2O8/c1-9(28)26-16(21(31)32)6-11-4-14(24)20(15(25)5-11)35-18-8-12(3-13(23)19(18)30)7-17(22(33)34)27-10(2)29/h3-5,8,16-17,30H,6-7H2,1-2H3,(H,26,28)(H,27,29)(H,31,32)(H,33,34)/t16-,17-/m0/s1
InChIKeyKJNOFSYNQYEEAG-IRXDYDNUSA-N
XLogP3.41
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.78
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
(2R)-2-acetamido-3-(4-amino-3-chlorophenyl)propanoic acid
CID 69195883
(2S)-2-acetamido-3-[3-[5-[(2S)-2-acetamido-2-carboxyethyl]-2-hydroxy-3-iodophenyl]-4-hydroxy-5-iodophenyl]propanoic acid
CID 10652269
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 57012608
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid (CID 10578530) is (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid is CC(=O)N[C@@H](Cc1cc(Cl)c(Oc2cc(C[C@H](NC(C)=O)C(=O)O)cc(Cl)c2O)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid?
The InChIKey is KJNOFSYNQYEEAG-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H21Cl3N2O8/c1-9(28)26-16(21(31)32)6-11-4-14(24)20(15(25)5-11)35-18-8-12(3-13(23)19(18)30)7-17(22(33)34)27-10(2)29/h3-5,8,16-17,30H,6-7H2,1-2H3,(H,26,28)(H,27,29)(H,31,32)(H,33,34)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid?
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid has a molecular weight of 547.78 g/mol, XLogP of 3.41, 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]-2,6-dichlorophenoxy]-5-chloro-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 10578530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).