2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid

C16H24N2O10 — CID 138544619

IUPAC2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CN)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H18N2O4.C4H6O6/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;5-1(3(7)8)2(6)4(9)10/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGKFTXMWPOCWPNM-UHFFFAOYSA-N
MW404.37 g/mol
LogP-2.31
Rot. Bonds9

About 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid

2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid (PubChem CID 138544619) has the molecular formula C16H24N2O10 and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid
PubChem CID138544619
Molecular FormulaC16H24N2O10
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid
SMILESCOc1ccc(OC)c(C(O)CNC(=O)CN)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H18N2O4.C4H6O6/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;5-1(3(7)8)2(6)4(9)10/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGKFTXMWPOCWPNM-UHFFFAOYSA-N
XLogP-2.31
TPSA208.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 5-2.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-N-[2-[2,5-bis(trideuteriomethoxy)phenyl]-2-hydroxyethyl]acetamide
CID 45359029
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 139669776
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
CID 119287235
1-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]cyclopropane-1-carboxamide
CID 119719575
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55654201
N-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylcyclopropane-1-carboxamide
CID 95382656
2-amino-N-[2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 86092021
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 119287242
1-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[(1-phenylcyclopentyl)methyl]urea
CID 78882665
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-propan-2-ylphenyl)urea
CID 51944364

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid (CID 138544619) is 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid is COc1ccc(OC)c(C(O)CNC(=O)CN)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid?
The InChIKey is GKFTXMWPOCWPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.C4H6O6/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;5-1(3(7)8)2(6)4(9)10/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid?
2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid has a molecular weight of 404.37 g/mol, XLogP of -2.31, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 138544619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).