2-amino-3-phenylmethoxybutanedioic acid

C11H13NO5 — CID 4133412

IUPAC2-amino-3-phenylmethoxybutanedioic acid
SMILESNC(C(=O)O)C(OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)
InChIKeyBYOBCYXURWDEDS-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.07
Rot. Bonds6

About 2-amino-3-phenylmethoxybutanedioic acid

2-amino-3-phenylmethoxybutanedioic acid (PubChem CID 4133412) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-amino-3-phenylmethoxybutanedioic acid.

Molecular Properties

Compound Name2-amino-3-phenylmethoxybutanedioic acid
PubChem CID4133412
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-amino-3-phenylmethoxybutanedioic acid
SMILESNC(C(=O)O)C(OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)
InChIKeyBYOBCYXURWDEDS-UHFFFAOYSA-N
XLogP0.07
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylmethoxybutanedioic acid?
The IUPAC name of 2-amino-3-phenylmethoxybutanedioic acid (CID 4133412) is 2-amino-3-phenylmethoxybutanedioic acid.
What is the SMILES notation for 2-amino-3-phenylmethoxybutanedioic acid?
The canonical SMILES for 2-amino-3-phenylmethoxybutanedioic acid is NC(C(=O)O)C(OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-3-phenylmethoxybutanedioic acid?
The InChIKey is BYOBCYXURWDEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-3-phenylmethoxybutanedioic acid?
2-amino-3-phenylmethoxybutanedioic acid has a molecular weight of 239.23 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylmethoxybutanedioic acid is sourced from PubChem (CID 4133412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).