(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

C13H16Cl2NO8P — CID 71041749

IUPAC(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
SMILESN[C@@H](CCP(=O)(O)C(O)c1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16Cl2NO8P/c14-7-3-6(4-8(15)11(7)24-5-10(17)18)13(21)25(22,23)2-1-9(16)12(19)20/h3-4,9,13,21H,1-2,5,16H2,(H,17,18)(H,19,20)(H,22,23)/t9-,13?/m0/s1
InChIKeyACWNTECWAQAJID-LLTODGECSA-N
MW416.15 g/mol
LogP1.52
Rot. Bonds9

About (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid (PubChem CID 71041749) has the molecular formula C13H16Cl2NO8P and a molecular weight of 416.15 g/mol. Its IUPAC name is (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
PubChem CID71041749
Molecular FormulaC13H16Cl2NO8P
Molecular Weight416.15 g/mol
Exact Mass415.00
IUPAC Name(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid
SMILESN[C@@H](CCP(=O)(O)C(O)c1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16Cl2NO8P/c14-7-3-6(4-8(15)11(7)24-5-10(17)18)13(21)25(22,23)2-1-9(16)12(19)20/h3-4,9,13,21H,1-2,5,16H2,(H,17,18)(H,19,20)(H,22,23)/t9-,13?/m0/s1
InChIKeyACWNTECWAQAJID-LLTODGECSA-N
XLogP1.52
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.15
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid (CID 71041749) is (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid is N[C@@H](CCP(=O)(O)C(O)c1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
The InChIKey is ACWNTECWAQAJID-LLTODGECSA-N. The full InChI is InChI=1S/C13H16Cl2NO8P/c14-7-3-6(4-8(15)11(7)24-5-10(17)18)13(21)25(22,23)2-1-9(16)12(19)20/h3-4,9,13,21H,1-2,5,16H2,(H,17,18)(H,19,20)(H,22,23)/t9-,13?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid?
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid has a molecular weight of 416.15 g/mol, XLogP of 1.52, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[[4-(carboxymethoxy)-3,5-dichlorophenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid is sourced from PubChem (CID 71041749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).