(2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

C15H20NO11P — CID 122197948

IUPAC(2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
SMILESN[C@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)O
InChIInChI=1S/C15H20NO11P/c16-9(14(21)22)3-4-28(24,25)15(23)8-1-2-10(26-6-12(17)18)11(5-8)27-7-13(19)20/h1-2,5,9,15,23H,3-4,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)(H,24,25)/t9-,15?/m1/s1
InChIKeyLIXSYEXTLWDJIL-WXMRUQJCSA-N
MW421.30 g/mol
LogP-0.32
Rot. Bonds12

About (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

(2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid (PubChem CID 122197948) has the molecular formula C15H20NO11P and a molecular weight of 421.30 g/mol. Its IUPAC name is (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
PubChem CID122197948
Molecular FormulaC15H20NO11P
Molecular Weight421.30 g/mol
Exact Mass421.08
IUPAC Name(2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
SMILESN[C@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)O
InChIInChI=1S/C15H20NO11P/c16-9(14(21)22)3-4-28(24,25)15(23)8-1-2-10(26-6-12(17)18)11(5-8)27-7-13(19)20/h1-2,5,9,15,23H,3-4,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)(H,24,25)/t9-,15?/m1/s1
InChIKeyLIXSYEXTLWDJIL-WXMRUQJCSA-N
XLogP-0.32
TPSA213.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The IUPAC name of (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid (CID 122197948) is (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid is N[C@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The InChIKey is LIXSYEXTLWDJIL-WXMRUQJCSA-N. The full InChI is InChI=1S/C15H20NO11P/c16-9(14(21)22)3-4-28(24,25)15(23)8-1-2-10(26-6-12(17)18)11(5-8)27-7-13(19)20/h1-2,5,9,15,23H,3-4,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)(H,24,25)/t9-,15?/m1/s1.
What are the key properties of (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
(2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid has a molecular weight of 421.30 g/mol, XLogP of -0.32, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[[[3,4-bis(carboxymethoxy)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid is sourced from PubChem (CID 122197948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).