sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid

C13H15NNaO6+ — CID 20524802

IUPACsodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CC(=O)O)C(Cc1ccccc1)C(=O)O.[Na+]
InChIInChI=1S/C13H15NO6.Na/c15-11(16)7-14(8-12(17)18)10(13(19)20)6-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,15,16)(H,17,18)(H,19,20);/q;+1
InChIKeyRQFHGNYSHKTJOR-UHFFFAOYSA-N
MW304.25 g/mol
LogP-2.84
Rot. Bonds8

About sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid

sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid (PubChem CID 20524802) has the molecular formula C13H15NNaO6+ and a molecular weight of 304.25 g/mol. Its IUPAC name is sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Namesodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
PubChem CID20524802
Molecular FormulaC13H15NNaO6+
Molecular Weight304.25 g/mol
Exact Mass304.08
IUPAC Namesodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CN(CC(=O)O)C(Cc1ccccc1)C(=O)O.[Na+]
InChIInChI=1S/C13H15NO6.Na/c15-11(16)7-14(8-12(17)18)10(13(19)20)6-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,15,16)(H,17,18)(H,19,20);/q;+1
InChIKeyRQFHGNYSHKTJOR-UHFFFAOYSA-N
XLogP-2.84
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-2.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
CID 10234221
CID 160513351
CID 160513351
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
2-[carboxymethyl-[2-[2-hydroperoxyethyl-(1-hydroperoxy-3-phenylpropan-2-yl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 20717309
(2S)-2-[bis[2-[carboxymethyl-[(1R)-1-carboxy-2-phenylmethoxyethyl]amino]ethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59895616
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387

Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid (CID 20524802) is sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid is O=C(O)CN(CC(=O)O)C(Cc1ccccc1)C(=O)O.[Na+].
What is the InChIKey of sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid?
The InChIKey is RQFHGNYSHKTJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6.Na/c15-11(16)7-14(8-12(17)18)10(13(19)20)6-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H,15,16)(H,17,18)(H,19,20);/q;+1.
What are the key properties of sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid?
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid has a molecular weight of 304.25 g/mol, XLogP of -2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20524802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).