3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid

C12H25N2O5P — CID 21336364

IUPAC3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid
SMILESCNC(C)P(=O)(O)CC(C)C(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C12H25N2O5P/c1-7(6-20(18,19)10(4)13-5)11(15)14-9(3)8(2)12(16)17/h7-10,13H,6H2,1-5H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeySBBORODLYJPVNT-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.68
Rot. Bonds8

About 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid

3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid (PubChem CID 21336364) has the molecular formula C12H25N2O5P and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid
PubChem CID21336364
Molecular FormulaC12H25N2O5P
Molecular Weight308.32 g/mol
Exact Mass308.15
IUPAC Name3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid
SMILESCNC(C)P(=O)(O)CC(C)C(=O)NC(C)C(C)C(=O)O
InChIInChI=1S/C12H25N2O5P/c1-7(6-20(18,19)10(4)13-5)11(15)14-9(3)8(2)12(16)17/h7-10,13H,6H2,1-5H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeySBBORODLYJPVNT-UHFFFAOYSA-N
XLogP0.68
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.68
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 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid (CID 21336364) is 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid is CNC(C)P(=O)(O)CC(C)C(=O)NC(C)C(C)C(=O)O.
What is the InChIKey of 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid?
The InChIKey is SBBORODLYJPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2O5P/c1-7(6-20(18,19)10(4)13-5)11(15)14-9(3)8(2)12(16)17/h7-10,13H,6H2,1-5H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid?
3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid has a molecular weight of 308.32 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[hydroxy-[1-(methylamino)ethyl]phosphoryl]-2-methylpropanoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 21336364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).