2-amino-3-phenylmethoxybutanedioate

C11H11NO5-2 — CID 135070117

IUPAC2-amino-3-phenylmethoxybutanedioate
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)/p-2
InChIKeyBYOBCYXURWDEDS-UHFFFAOYSA-L
MW237.21 g/mol
LogP-2.60
Rot. Bonds6

About 2-amino-3-phenylmethoxybutanedioate

2-amino-3-phenylmethoxybutanedioate (PubChem CID 135070117) has the molecular formula C11H11NO5-2 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-amino-3-phenylmethoxybutanedioate.

Molecular Properties

Compound Name2-amino-3-phenylmethoxybutanedioate
PubChem CID135070117
Molecular FormulaC11H11NO5-2
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-amino-3-phenylmethoxybutanedioate
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)/p-2
InChIKeyBYOBCYXURWDEDS-UHFFFAOYSA-L
XLogP-2.60
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylmethoxybutanedioate?
The IUPAC name of 2-amino-3-phenylmethoxybutanedioate (CID 135070117) is 2-amino-3-phenylmethoxybutanedioate.
What is the SMILES notation for 2-amino-3-phenylmethoxybutanedioate?
The canonical SMILES for 2-amino-3-phenylmethoxybutanedioate is NC(C(=O)[O-])C(OCc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-amino-3-phenylmethoxybutanedioate?
The InChIKey is BYOBCYXURWDEDS-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-amino-3-phenylmethoxybutanedioate?
2-amino-3-phenylmethoxybutanedioate has a molecular weight of 237.21 g/mol, XLogP of -2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylmethoxybutanedioate is sourced from PubChem (CID 135070117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).