2-(diethylphosphorylamino)-3-phenylpropanoic acid

C13H20NO3P — CID 134097775

IUPAC2-(diethylphosphorylamino)-3-phenylpropanoic acid
SMILESCCP(=O)(CC)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H20NO3P/c1-3-18(17,4-2)14-12(13(15)16)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDOENMCSAEFNZAG-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.59
Rot. Bonds7

About 2-(diethylphosphorylamino)-3-phenylpropanoic acid

2-(diethylphosphorylamino)-3-phenylpropanoic acid (PubChem CID 134097775) has the molecular formula C13H20NO3P and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-(diethylphosphorylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(diethylphosphorylamino)-3-phenylpropanoic acid
PubChem CID134097775
Molecular FormulaC13H20NO3P
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name2-(diethylphosphorylamino)-3-phenylpropanoic acid
SMILESCCP(=O)(CC)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H20NO3P/c1-3-18(17,4-2)14-12(13(15)16)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyDOENMCSAEFNZAG-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoic acid
CID 11484292
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[[benzyl(hydroxy)phosphoryl]amino]butanoic acid
CID 18472741
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475

Frequently Asked Questions

What is the IUPAC name of 2-(diethylphosphorylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(diethylphosphorylamino)-3-phenylpropanoic acid (CID 134097775) is 2-(diethylphosphorylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(diethylphosphorylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(diethylphosphorylamino)-3-phenylpropanoic acid is CCP(=O)(CC)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(diethylphosphorylamino)-3-phenylpropanoic acid?
The InChIKey is DOENMCSAEFNZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO3P/c1-3-18(17,4-2)14-12(13(15)16)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 2-(diethylphosphorylamino)-3-phenylpropanoic acid?
2-(diethylphosphorylamino)-3-phenylpropanoic acid has a molecular weight of 269.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylphosphorylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 134097775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).