(2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid

C9H18NO4P — CID 59872956

IUPAC(2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid
SMILESCC(=O)N[C@@H](C)C(C[C@@H](C)C(=O)O)OP
InChIInChI=1S/C9H18NO4P/c1-5(9(12)13)4-8(14-15)6(2)10-7(3)11/h5-6,8H,4,15H2,1-3H3,(H,10,11)(H,12,13)/t5-,6+,8?/m1/s1
InChIKeyUBXVCXHCXISSEI-RSHNMJPRSA-N
MW235.22 g/mol
LogP0.80
Rot. Bonds6

About (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid

(2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid (PubChem CID 59872956) has the molecular formula C9H18NO4P and a molecular weight of 235.22 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid
PubChem CID59872956
Molecular FormulaC9H18NO4P
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name(2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid
SMILESCC(=O)N[C@@H](C)C(C[C@@H](C)C(=O)O)OP
InChIInChI=1S/C9H18NO4P/c1-5(9(12)13)4-8(14-15)6(2)10-7(3)11/h5-6,8H,4,15H2,1-3H3,(H,10,11)(H,12,13)/t5-,6+,8?/m1/s1
InChIKeyUBXVCXHCXISSEI-RSHNMJPRSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
N-(4-phosphanyloxyhexan-3-yl)acetamide
CID 176611194
2-methoxypropanoic acid;titanium
CID 175177225
2-methoxypropanoic acid;zirconium
CID 174567743
2-acetamido-3-(4-methylpentan-2-yloxy)propanoic acid
CID 65442972
4-acetyloxy-2-methylpentanoic acid
CID 172684875
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
N-[(2S)-3-aminobutan-2-yl]acetamide
CID 58714923
4-amino-2-methylpentanoic acid
CID 22105024
N-[(2R,3R)-3-bromobutan-2-yl]acetamide
CID 130631438
4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid
CID 88614401

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid?
The IUPAC name of (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid (CID 59872956) is (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid.
What is the SMILES notation for (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid?
The canonical SMILES for (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid is CC(=O)N[C@@H](C)C(C[C@@H](C)C(=O)O)OP.
What is the InChIKey of (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid?
The InChIKey is UBXVCXHCXISSEI-RSHNMJPRSA-N. The full InChI is InChI=1S/C9H18NO4P/c1-5(9(12)13)4-8(14-15)6(2)10-7(3)11/h5-6,8H,4,15H2,1-3H3,(H,10,11)(H,12,13)/t5-,6+,8?/m1/s1.
What are the key properties of (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid?
(2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid has a molecular weight of 235.22 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-acetamido-2-methyl-4-phosphanyloxyhexanoic acid is sourced from PubChem (CID 59872956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).