3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate

C9H15NO8P-3 — CID 16755653

IUPAC3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate
SMILESCC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1
InChIKeyXHFVGHPGDLDEQO-ZETCQYMHSA-K
MW296.19 g/mol
LogP-3.53
Rot. Bonds8

About 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate

3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate (PubChem CID 16755653) has the molecular formula C9H15NO8P-3 and a molecular weight of 296.19 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate
PubChem CID16755653
Molecular FormulaC9H15NO8P-3
Molecular Weight296.19 g/mol
Exact Mass296.06
IUPAC Name3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate
SMILESCC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)[O-]
InChIInChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1
InChIKeyXHFVGHPGDLDEQO-ZETCQYMHSA-K
XLogP-3.53
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 5-3.53
H-Bond Donors ≤ 52
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 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate?
The IUPAC name of 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate (CID 16755653) is 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate.
What is the SMILES notation for 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate?
The canonical SMILES for 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate is CC(C)(COP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)[O-].
What is the InChIKey of 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate?
The InChIKey is XHFVGHPGDLDEQO-ZETCQYMHSA-K. The full InChI is InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-3/t7-/m0/s1.
What are the key properties of 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate?
3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate has a molecular weight of 296.19 g/mol, XLogP of -3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonatooxybutanoyl]amino]propanoate is sourced from PubChem (CID 16755653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).