(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid

C10H14NO6P — CID 163481333

IUPAC(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
SMILESN[C@@H](CCc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H14NO6P/c11-9(10(12)13)6-3-7-1-4-8(5-2-7)17-18(14,15)16/h1-2,4-5,9H,3,6,11H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1
InChIKeyCEUFFZIYJRYCBO-VIFPVBQESA-N
MW275.20 g/mol
LogP0.50
Rot. Bonds6

About (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid

(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid (PubChem CID 163481333) has the molecular formula C10H14NO6P and a molecular weight of 275.20 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
PubChem CID163481333
Molecular FormulaC10H14NO6P
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Name(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
SMILESN[C@@H](CCc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C10H14NO6P/c11-9(10(12)13)6-3-7-1-4-8(5-2-7)17-18(14,15)16/h1-2,4-5,9H,3,6,11H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1
InChIKeyCEUFFZIYJRYCBO-VIFPVBQESA-N
XLogP0.50
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-phosphonooxyphenyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid (CID 163481333) is (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid is N[C@@H](CCc1ccc(OP(=O)(O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid?
The InChIKey is CEUFFZIYJRYCBO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14NO6P/c11-9(10(12)13)6-3-7-1-4-8(5-2-7)17-18(14,15)16/h1-2,4-5,9H,3,6,11H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid?
(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid has a molecular weight of 275.20 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid is sourced from PubChem (CID 163481333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).