2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid

C17H17NO6 — CID 88708876

IUPAC2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1CON[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H17NO6/c19-13-7-5-11(6-8-13)9-15(17(22)23)18-24-10-12-3-1-2-4-14(12)16(20)21/h1-8,15,18-19H,9-10H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyUUTGUOVBNIXTKW-HNNXBMFYSA-N
MW331.32 g/mol
LogP1.81
Rot. Bonds8

About 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid

2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid (PubChem CID 88708876) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid
PubChem CID88708876
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid
SMILESO=C(O)c1ccccc1CON[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H17NO6/c19-13-7-5-11(6-8-13)9-15(17(22)23)18-24-10-12-3-1-2-4-14(12)16(20)21/h1-8,15,18-19H,9-10H2,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyUUTGUOVBNIXTKW-HNNXBMFYSA-N
XLogP1.81
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(ethoxyamino)-3-(4-hydroxyphenyl)propanoic acid
CID 87113831
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
CID 59686548
CID 59686548
(2S)-2-(2-hydroxyethoxyamino)-3-phenylpropanoic acid
CID 174617548
2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid
CID 88900174
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-(2-aminoethoxyamino)-3-phenylpropanoic acid
CID 174702432
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081160
(2S)-3-phenyl-2-(prop-2-ynoxyamino)propanoic acid
CID 87081161
2-[(2-chloro-2-phenylacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70006715

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid?
The IUPAC name of 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid (CID 88708876) is 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid is O=C(O)c1ccccc1CON[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid?
The InChIKey is UUTGUOVBNIXTKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO6/c19-13-7-5-11(6-8-13)9-15(17(22)23)18-24-10-12-3-1-2-4-14(12)16(20)21/h1-8,15,18-19H,9-10H2,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid?
2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid has a molecular weight of 331.32 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]oxymethyl]benzoic acid is sourced from PubChem (CID 88708876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).