2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid

C17H24N2O5 — CID 167068847

IUPAC2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CN(CC(=O)O)Cc2ccccc2O)CC1
InChIInChI=1S/C17H24N2O5/c20-15-4-2-1-3-14(15)10-19(12-17(23)24)9-13-5-7-18(8-6-13)11-16(21)22/h1-4,13,20H,5-12H2,(H,21,22)(H,23,24)
InChIKeyVTGJHYUZVPRLLK-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.08
Rot. Bonds8

About 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid

2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 167068847) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
PubChem CID167068847
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CN(CC(=O)O)Cc2ccccc2O)CC1
InChIInChI=1S/C17H24N2O5/c20-15-4-2-1-3-14(15)10-19(12-17(23)24)9-13-5-7-18(8-6-13)11-16(21)22/h1-4,13,20H,5-12H2,(H,21,22)(H,23,24)
InChIKeyVTGJHYUZVPRLLK-UHFFFAOYSA-N
XLogP1.08
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
CID 174355759
2-[(2-cyanophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656617
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
2-(4-benzylazonan-1-yl)acetic acid
CID 69364417
2-[cyclopropylmethyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]acetic acid
CID 104792711
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
2-[4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566899
2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid
CID 97285148
2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid
CID 164771517
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 82979927
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid (CID 167068847) is 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(CN(CC(=O)O)Cc2ccccc2O)CC1.
What is the InChIKey of 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is VTGJHYUZVPRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c20-15-4-2-1-3-14(15)10-19(12-17(23)24)9-13-5-7-18(8-6-13)11-16(21)22/h1-4,13,20H,5-12H2,(H,21,22)(H,23,24).
What are the key properties of 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 167068847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).