2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid

C4H11NO10P2 — CID 101017528

IUPAC2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid
SMILESNC(CC(O)(OP(=O)(O)O)P(=O)(O)O)C(=O)O
InChIInChI=1S/C4H11NO10P2/c5-2(3(6)7)1-4(8,16(9,10)11)15-17(12,13)14/h2,8H,1,5H2,(H,6,7)(H2,9,10,11)(H2,12,13,14)
InChIKeyBNYAHHOUFITZJA-UHFFFAOYSA-N
MW295.08 g/mol
LogP-2.28
Rot. Bonds6

About 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid

2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid (PubChem CID 101017528) has the molecular formula C4H11NO10P2 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid.

Molecular Properties

Compound Name2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid
PubChem CID101017528
Molecular FormulaC4H11NO10P2
Molecular Weight295.08 g/mol
Exact Mass294.99
IUPAC Name2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid
SMILESNC(CC(O)(OP(=O)(O)O)P(=O)(O)O)C(=O)O
InChIInChI=1S/C4H11NO10P2/c5-2(3(6)7)1-4(8,16(9,10)11)15-17(12,13)14/h2,8H,1,5H2,(H,6,7)(H2,9,10,11)(H2,12,13,14)
InChIKeyBNYAHHOUFITZJA-UHFFFAOYSA-N
XLogP-2.28
TPSA207.84 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.08
LogP ≤ 5-2.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid
CID 137349914
2-aminoethyl dihydrogen phosphate;(2S)-2-amino-3-hydroxypropanoic acid
CID 170987656
2-amino-5,5-dibromo-5-phosphonopentanoic acid
CID 87518373
(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
CID 87553598
2-amino-3-hydroxypropanoic acid;aminophosphonic acid
CID 118456390
2-amino-3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 78066634
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
2-amino-3-phosphonosulfanylpropanoic acid
CID 4628124
(2S)-2-amino-3-phosphonooxypropanoic acid;propane-1,2,3-triol
CID 160724089
2-aminopentanedioic acid;aminophosphonic acid;phosphono dihydrogen phosphate
CID 175446715
2,6-diamino-5-hydroxyhexanoic acid;phosphoric acid
CID 21126144
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid?
The IUPAC name of 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid (CID 101017528) is 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid.
What is the SMILES notation for 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid?
The canonical SMILES for 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid is NC(CC(O)(OP(=O)(O)O)P(=O)(O)O)C(=O)O.
What is the InChIKey of 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid?
The InChIKey is BNYAHHOUFITZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO10P2/c5-2(3(6)7)1-4(8,16(9,10)11)15-17(12,13)14/h2,8H,1,5H2,(H,6,7)(H2,9,10,11)(H2,12,13,14).
What are the key properties of 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid?
2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid has a molecular weight of 295.08 g/mol, XLogP of -2.28, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-4-phosphono-4-phosphonooxybutanoic acid is sourced from PubChem (CID 101017528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).