2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid

C16H20N2O9 — CID 5242005

IUPAC2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)c1O
InChIInChI=1S/C16H20N2O9/c19-12(20)6-17(7-13(21)22)4-10-2-1-3-11(16(10)27)5-18(8-14(23)24)9-15(25)26/h1-3,27H,4-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyZSEIKHVDRKRGOT-UHFFFAOYSA-N
MW384.34 g/mol
LogP-0.67
Rot. Bonds12

About 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid

2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 5242005) has the molecular formula C16H20N2O9 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID5242005
Molecular FormulaC16H20N2O9
Molecular Weight384.34 g/mol
Exact Mass384.12
IUPAC Name2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)c1O
InChIInChI=1S/C16H20N2O9/c19-12(20)6-17(7-13(21)22)4-10-2-1-3-11(16(10)27)5-18(8-14(23)24)9-15(25)26/h1-3,27H,4-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyZSEIKHVDRKRGOT-UHFFFAOYSA-N
XLogP-0.67
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128
2-[2-[formyloxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]ethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58211762
5-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]pentanoic acid
CID 58203292
2-[2-(dimethylamino)ethyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]acetic acid
CID 107426429
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 65056423
2-[(2-amino-2-oxoethyl)-[(2-chlorophenyl)methyl]amino]acetic acid
CID 107440102
2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
CID 114489081
2-[carboxymethyl-[[2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 63644790
3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
CID 68616955

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid (CID 5242005) is 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cccc(CN(CC(=O)O)CC(=O)O)c1O.
What is the InChIKey of 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is ZSEIKHVDRKRGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O9/c19-12(20)6-17(7-13(21)22)4-10-2-1-3-11(16(10)27)5-18(8-14(23)24)9-15(25)26/h1-3,27H,4-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 384.34 g/mol, XLogP of -0.67, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 5242005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).