4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate

C13H16NO5- — CID 9151605

IUPAC4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate
SMILESCOc1cccc(CCNC(=O)CCC(=O)[O-])c1O
InChIInChI=1S/C13H17NO5/c1-19-10-4-2-3-9(13(10)18)7-8-14-11(15)5-6-12(16)17/h2-4,18H,5-8H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyPLVKNTOTACYYFM-UHFFFAOYSA-M
MW266.27 g/mol
LogP-0.41
Rot. Bonds7

About 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate

4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate (PubChem CID 9151605) has the molecular formula C13H16NO5- and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate
PubChem CID9151605
Molecular FormulaC13H16NO5-
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate
SMILESCOc1cccc(CCNC(=O)CCC(=O)[O-])c1O
InChIInChI=1S/C13H17NO5/c1-19-10-4-2-3-9(13(10)18)7-8-14-11(15)5-6-12(16)17/h2-4,18H,5-8H2,1H3,(H,14,15)(H,16,17)/p-1
InChIKeyPLVKNTOTACYYFM-UHFFFAOYSA-M
XLogP-0.41
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-(2-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 15659643
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
N-[2-(2-methoxyphenyl)ethyl]-4-methylpentanamide
CID 78779677
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 17427984
4-(3-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 110411382
sodium 3-(2-methoxyphenyl)propanoate
CID 141006192
trans-(1S,2S)-N-[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94164156
5-amino-N-[2-(2-methoxyphenyl)ethyl]-4-methylpentanamide
CID 106260751
N-[2-(2-methoxyphenyl)ethyl]-3-(2-methylpropylamino)propanamide
CID 109012770
ethane;2-methoxy-6-propylphenol
CID 142869062
N-[2-(2-methoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112766496

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate (CID 9151605) is 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate is COc1cccc(CCNC(=O)CCC(=O)[O-])c1O.
What is the InChIKey of 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate?
The InChIKey is PLVKNTOTACYYFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO5/c1-19-10-4-2-3-9(13(10)18)7-8-14-11(15)5-6-12(16)17/h2-4,18H,5-8H2,1H3,(H,14,15)(H,16,17)/p-1.
What are the key properties of 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate?
4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 266.27 g/mol, XLogP of -0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-3-methoxyphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 9151605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).