(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid

C11H15N2O8P — CID 46918015

IUPAC(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid
SMILESN[C@@H](CCP(=O)(O)C(O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H15N2O8P/c12-7(10(15)16)3-4-22(20,21)11(17)6-1-2-9(14)8(5-6)13(18)19/h1-2,5,7,11,14,17H,3-4,12H2,(H,15,16)(H,20,21)/t7-,11?/m0/s1
InChIKeyGAGSUJFFXBSIDN-RGENBBCFSA-N
MW334.22 g/mol
LogP0.36
Rot. Bonds7

About (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid

(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid (PubChem CID 46918015) has the molecular formula C11H15N2O8P and a molecular weight of 334.22 g/mol. Its IUPAC name is (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid
PubChem CID46918015
Molecular FormulaC11H15N2O8P
Molecular Weight334.22 g/mol
Exact Mass334.06
IUPAC Name(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid
SMILESN[C@@H](CCP(=O)(O)C(O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H15N2O8P/c12-7(10(15)16)3-4-22(20,21)11(17)6-1-2-9(14)8(5-6)13(18)19/h1-2,5,7,11,14,17H,3-4,12H2,(H,15,16)(H,20,21)/t7-,11?/m0/s1
InChIKeyGAGSUJFFXBSIDN-RGENBBCFSA-N
XLogP0.36
TPSA184.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid (CID 46918015) is (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid is N[C@@H](CCP(=O)(O)C(O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid?
The InChIKey is GAGSUJFFXBSIDN-RGENBBCFSA-N. The full InChI is InChI=1S/C11H15N2O8P/c12-7(10(15)16)3-4-22(20,21)11(17)6-1-2-9(14)8(5-6)13(18)19/h1-2,5,7,11,14,17H,3-4,12H2,(H,15,16)(H,20,21)/t7-,11?/m0/s1.
What are the key properties of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid?
(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid has a molecular weight of 334.22 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-nitrophenyl)methyl]phosphoryl]butanoic acid is sourced from PubChem (CID 46918015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).