[(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate

C13H21N4O7P — CID 130364856

IUPAC[(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCN(c2ncc(C)o2)CC1
InChIInChI=1S/C13H21N4O7P/c1-9-7-14-13(24-9)17-5-3-16(4-6-17)12(19)11(15-10(2)18)8-23-25(20,21)22/h7,11H,3-6,8H2,1-2H3,(H,15,18)(H2,20,21,22)/t11-/m0/s1
InChIKeyPFOHCLVHGHCUDQ-NSHDSACASA-N
MW376.31 g/mol
LogP-0.75
Rot. Bonds6

About [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate

[(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate (PubChem CID 130364856) has the molecular formula C13H21N4O7P and a molecular weight of 376.31 g/mol. Its IUPAC name is [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate
PubChem CID130364856
Molecular FormulaC13H21N4O7P
Molecular Weight376.31 g/mol
Exact Mass376.11
IUPAC Name[(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCN(c2ncc(C)o2)CC1
InChIInChI=1S/C13H21N4O7P/c1-9-7-14-13(24-9)17-5-3-16(4-6-17)12(19)11(15-10(2)18)8-23-25(20,21)22/h7,11H,3-6,8H2,1-2H3,(H,15,18)(H2,20,21,22)/t11-/m0/s1
InChIKeyPFOHCLVHGHCUDQ-NSHDSACASA-N
XLogP-0.75
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate (CID 130364856) is [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate is CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCN(c2ncc(C)o2)CC1.
What is the InChIKey of [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate?
The InChIKey is PFOHCLVHGHCUDQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N4O7P/c1-9-7-14-13(24-9)17-5-3-16(4-6-17)12(19)11(15-10(2)18)8-23-25(20,21)22/h7,11H,3-6,8H2,1-2H3,(H,15,18)(H2,20,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate?
[(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate has a molecular weight of 376.31 g/mol, XLogP of -0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-3-[4-(5-methyl-1,3-oxazol-2-yl)piperazin-1-yl]-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 130364856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).