2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate

C17H24N2O9 — CID 70587791

IUPAC2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate
SMILESCC(=O)NCCCOC(=O)[C@@](C)(N)Cc1ccc(OC(=O)C(=O)O)c(O)c1.O
InChIInChI=1S/C17H22N2O8.H2O/c1-10(20)19-6-3-7-26-16(25)17(2,18)9-11-4-5-13(12(21)8-11)27-15(24)14(22)23;/h4-5,8,21H,3,6-7,9,18H2,1-2H3,(H,19,20)(H,22,23);1H2/t17-;/m0./s1
InChIKeyLLAFKRUFKOUMKN-LMOVPXPDSA-N
MW400.38 g/mol
LogP-1.11
Rot. Bonds8

About 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate

2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate (PubChem CID 70587791) has the molecular formula C17H24N2O9 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate.

Molecular Properties

Compound Name2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate
PubChem CID70587791
Molecular FormulaC17H24N2O9
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate
SMILESCC(=O)NCCCOC(=O)[C@@](C)(N)Cc1ccc(OC(=O)C(=O)O)c(O)c1.O
InChIInChI=1S/C17H22N2O8.H2O/c1-10(20)19-6-3-7-26-16(25)17(2,18)9-11-4-5-13(12(21)8-11)27-15(24)14(22)23;/h4-5,8,21H,3,6-7,9,18H2,1-2H3,(H,19,20)(H,22,23);1H2/t17-;/m0./s1
InChIKeyLLAFKRUFKOUMKN-LMOVPXPDSA-N
XLogP-1.11
TPSA196.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate?
The IUPAC name of 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate (CID 70587791) is 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate.
What is the SMILES notation for 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate?
The canonical SMILES for 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate is CC(=O)NCCCOC(=O)[C@@](C)(N)Cc1ccc(OC(=O)C(=O)O)c(O)c1.O.
What is the InChIKey of 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate?
The InChIKey is LLAFKRUFKOUMKN-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H22N2O8.H2O/c1-10(20)19-6-3-7-26-16(25)17(2,18)9-11-4-5-13(12(21)8-11)27-15(24)14(22)23;/h4-5,8,21H,3,6-7,9,18H2,1-2H3,(H,19,20)(H,22,23);1H2/t17-;/m0./s1.
What are the key properties of 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate?
2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate has a molecular weight of 400.38 g/mol, XLogP of -1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(3-acetamidopropoxy)-2-amino-2-methyl-3-oxopropyl]-2-hydroxyphenoxy]-2-oxoacetic acid;hydrate is sourced from PubChem (CID 70587791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).