2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid

C20H21NO6 — CID 14858797

IUPAC2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(CC(O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H21NO6/c22-17(15-4-1-2-5-16(15)20(26)27)12-13-8-10-14(11-9-13)21-18(23)6-3-7-19(24)25/h1-2,4-5,8-11,17,22H,3,6-7,12H2,(H,21,23)(H,24,25)(H,26,27)
InChIKeyIUTVQACVRPFUBZ-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.85
Rot. Bonds9

About 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid

2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid (PubChem CID 14858797) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid
PubChem CID14858797
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(CC(O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H21NO6/c22-17(15-4-1-2-5-16(15)20(26)27)12-13-8-10-14(11-9-13)21-18(23)6-3-7-19(24)25/h1-2,4-5,8-11,17,22H,3,6-7,12H2,(H,21,23)(H,24,25)(H,26,27)
InChIKeyIUTVQACVRPFUBZ-UHFFFAOYSA-N
XLogP2.85
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]phenyl]-1-hydroxyethyl]benzoic acid
CID 14858795
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
3-[4-[[5-(diaminomethylideneamino)-5-oxopentanoyl]amino]phenyl]propanoic acid
CID 70099974
2-[[2-[2-carboxy-N-[[4-(2-carboxyethyl)phenyl]carbamoyl]anilino]-2-oxoacetyl]-[[4-(2-carboxyethyl)phenyl]carbamoyl]amino]benzoic acid
CID 18683956
4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid
CID 23404985
8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid?
The IUPAC name of 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid (CID 14858797) is 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid is O=C(O)CCCC(=O)Nc1ccc(CC(O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid?
The InChIKey is IUTVQACVRPFUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c22-17(15-4-1-2-5-16(15)20(26)27)12-13-8-10-14(11-9-13)21-18(23)6-3-7-19(24)25/h1-2,4-5,8-11,17,22H,3,6-7,12H2,(H,21,23)(H,24,25)(H,26,27).
What are the key properties of 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid?
2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 14858797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).