2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid

C13H17NO5 — CID 56595703

IUPAC2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid
SMILESNC(Cc1cc(CO)ccc1CCC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO5/c14-11(13(18)19)6-10-5-8(7-15)1-2-9(10)3-4-12(16)17/h1-2,5,11,15H,3-4,6-7,14H2,(H,16,17)(H,18,19)
InChIKeyZBSCTCXYRTWHMN-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.15
Rot. Bonds7

About 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid

2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 56595703) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid
PubChem CID56595703
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid
SMILESNC(Cc1cc(CO)ccc1CCC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO5/c14-11(13(18)19)6-10-5-8(7-15)1-2-9(10)3-4-12(16)17/h1-2,5,11,15H,3-4,6-7,14H2,(H,16,17)(H,18,19)
InChIKeyZBSCTCXYRTWHMN-UHFFFAOYSA-N
XLogP0.15
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid (CID 56595703) is 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid is NC(Cc1cc(CO)ccc1CCC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is ZBSCTCXYRTWHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c14-11(13(18)19)6-10-5-8(7-15)1-2-9(10)3-4-12(16)17/h1-2,5,11,15H,3-4,6-7,14H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid?
2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-carboxyethyl)-5-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 56595703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).