(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid

C7H16NO5P — CID 57391946

IUPAC(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid
SMILESCC(C)[C@@H](OP(=O)(O)[C@H](C)N)C(=O)O
InChIInChI=1S/C7H16NO5P/c1-4(2)6(7(9)10)13-14(11,12)5(3)8/h4-6H,8H2,1-3H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1
InChIKeyOZBNANISNMSURR-PHDIDXHHSA-N
MW225.18 g/mol
LogP0.60
Rot. Bonds5

About (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid

(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid (PubChem CID 57391946) has the molecular formula C7H16NO5P and a molecular weight of 225.18 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid
PubChem CID57391946
Molecular FormulaC7H16NO5P
Molecular Weight225.18 g/mol
Exact Mass225.08
IUPAC Name(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid
SMILESCC(C)[C@@H](OP(=O)(O)[C@H](C)N)C(=O)O
InChIInChI=1S/C7H16NO5P/c1-4(2)6(7(9)10)13-14(11,12)5(3)8/h4-6H,8H2,1-3H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1
InChIKeyOZBNANISNMSURR-PHDIDXHHSA-N
XLogP0.60
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 50.60
H-Bond Donors ≤ 53
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 (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid (CID 57391946) is (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid is CC(C)[C@@H](OP(=O)(O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid?
The InChIKey is OZBNANISNMSURR-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H16NO5P/c1-4(2)6(7(9)10)13-14(11,12)5(3)8/h4-6H,8H2,1-3H3,(H,9,10)(H,11,12)/t5-,6-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid?
(2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid has a molecular weight of 225.18 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-aminoethyl]-hydroxyphosphoryl]oxy-3-methylbutanoic acid is sourced from PubChem (CID 57391946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).