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

C17H24N2O5 — CID 174355759

IUPAC2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN(Cc1ccccc1O)C[C@H]1CCCCN1CC(=O)O
InChIInChI=1S/C17H24N2O5/c20-15-7-2-1-5-13(15)9-18(11-16(21)22)10-14-6-3-4-8-19(14)12-17(23)24/h1-2,5,7,14,20H,3-4,6,8-12H2,(H,21,22)(H,23,24)/t14-/m1/s1
InChIKeyXBDYXBWUOYHXTH-CQSZACIVSA-N
MW336.39 g/mol
LogP1.22
Rot. Bonds8

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

2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 174355759) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
PubChem CID174355759
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN(Cc1ccccc1O)C[C@H]1CCCCN1CC(=O)O
InChIInChI=1S/C17H24N2O5/c20-15-7-2-1-5-13(15)9-18(11-16(21)22)10-14-6-3-4-8-19(14)12-17(23)24/h1-2,5,7,14,20H,3-4,6,8-12H2,(H,21,22)(H,23,24)/t14-/m1/s1
InChIKeyXBDYXBWUOYHXTH-CQSZACIVSA-N
XLogP1.22
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 ≤ 51.22
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-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
CID 167068847
2-[(2R)-2-[[benzyl(ethyl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554333
2-[[(2S)-1-benzylpyrrolidin-2-yl]methyl-ethylamino]acetic acid
CID 66564991
2-[(2R)-2-[[benzyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554342
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
2-[[(1-ethylpyrrolidin-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 16676879
2-[(2R)-2-[[cyclopropyl(methyl)amino]methyl]pyrrolidin-1-yl]acetic acid
CID 96554925
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 80740437
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl-cyclopropylamino]acetic acid
CID 96552797

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid (CID 174355759) is 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid is O=C(O)CN(Cc1ccccc1O)C[C@H]1CCCCN1CC(=O)O.
What is the InChIKey of 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is XBDYXBWUOYHXTH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O5/c20-15-7-2-1-5-13(15)9-18(11-16(21)22)10-14-6-3-4-8-19(14)12-17(23)24/h1-2,5,7,14,20H,3-4,6,8-12H2,(H,21,22)(H,23,24)/t14-/m1/s1.
What are the key properties of 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid?
2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 174355759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).