(2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione

C15H23N2O5P — CID 154429680

IUPAC(2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione
SMILESCCOP(=O)(OCC)C(=O)[C@](N)(Cc1ccccc1)C(=O)CN
InChIInChI=1S/C15H23N2O5P/c1-3-21-23(20,22-4-2)14(19)15(17,13(18)11-16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16-17H2,1-2H3/t15-/m0/s1
InChIKeySGKLQTXECBUVEL-HNNXBMFYSA-N
MW342.33 g/mol
LogP1.25
Rot. Bonds10

About (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione

(2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione (PubChem CID 154429680) has the molecular formula C15H23N2O5P and a molecular weight of 342.33 g/mol. Its IUPAC name is (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione.

Molecular Properties

Compound Name(2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione
PubChem CID154429680
Molecular FormulaC15H23N2O5P
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Name(2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione
SMILESCCOP(=O)(OCC)C(=O)[C@](N)(Cc1ccccc1)C(=O)CN
InChIInChI=1S/C15H23N2O5P/c1-3-21-23(20,22-4-2)14(19)15(17,13(18)11-16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16-17H2,1-2H3/t15-/m0/s1
InChIKeySGKLQTXECBUVEL-HNNXBMFYSA-N
XLogP1.25
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
(2,2-dichloro-2-diethoxyphosphorylethyl)benzene
CID 11141450
1-bis(phenylmethoxy)phosphoryl-2,2-dimethylpropan-1-one
CID 23002023
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
ethyl 2-amino-2-benzylbutanoate
CID 10857051
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
ethyl (E)-3-diethoxyphosphoryl-4-phenylbut-2-enoate
CID 13288536
(2R)-2,3-diamino-2-benzyl-3-oxopropanoic acid
CID 62705603
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
2-diethoxyphosphorylselanyl-2-methyl-1,3-diphenylpropan-1-one
CID 101257767

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione?
The IUPAC name of (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione (CID 154429680) is (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione.
What is the SMILES notation for (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione?
The canonical SMILES for (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione is CCOP(=O)(OCC)C(=O)[C@](N)(Cc1ccccc1)C(=O)CN.
What is the InChIKey of (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione?
The InChIKey is SGKLQTXECBUVEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N2O5P/c1-3-21-23(20,22-4-2)14(19)15(17,13(18)11-16)10-12-8-6-5-7-9-12/h5-9H,3-4,10-11,16-17H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione?
(2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione has a molecular weight of 342.33 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-2-benzyl-1-diethoxyphosphorylbutane-1,3-dione is sourced from PubChem (CID 154429680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).