4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid

C12H24N3O6P — CID 134366859

IUPAC4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid
SMILESCCOP(=O)(CC(N)C(=O)N1CCN(C(=O)O)CC1)OCC
InChIInChI=1S/C12H24N3O6P/c1-3-20-22(19,21-4-2)9-10(13)11(16)14-5-7-15(8-6-14)12(17)18/h10H,3-9,13H2,1-2H3,(H,17,18)
InChIKeyKAOAJUCAKCSNSA-UHFFFAOYSA-N
MW337.31 g/mol
LogP0.40
Rot. Bonds7

About 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid

4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid (PubChem CID 134366859) has the molecular formula C12H24N3O6P and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid
PubChem CID134366859
Molecular FormulaC12H24N3O6P
Molecular Weight337.31 g/mol
Exact Mass337.14
IUPAC Name4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid
SMILESCCOP(=O)(CC(N)C(=O)N1CCN(C(=O)O)CC1)OCC
InChIInChI=1S/C12H24N3O6P/c1-3-20-22(19,21-4-2)9-10(13)11(16)14-5-7-15(8-6-14)12(17)18/h10H,3-9,13H2,1-2H3,(H,17,18)
InChIKeyKAOAJUCAKCSNSA-UHFFFAOYSA-N
XLogP0.40
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride
CID 174603531
ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate
CID 87472948
ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
CID 87456486
10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 87791716
2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 174618701
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylic acid
CID 141387551
ethyl 4-(2,4-diamino-4-oxobutanoyl)piperazine-1-carboxylate
CID 54916787
4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid
CID 141217962
butyl 4-[(2R)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 87120286
3-diethoxyphosphoryl-1,1-difluoropropan-2-amine
CID 102408421
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid (CID 134366859) is 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid is CCOP(=O)(CC(N)C(=O)N1CCN(C(=O)O)CC1)OCC.
What is the InChIKey of 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid?
The InChIKey is KAOAJUCAKCSNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N3O6P/c1-3-20-22(19,21-4-2)9-10(13)11(16)14-5-7-15(8-6-14)12(17)18/h10H,3-9,13H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid?
4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid has a molecular weight of 337.31 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 134366859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).