3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid

C15H21F2N2O4P — CID 163671548

IUPAC3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid
SMILESCPNC(C)(C)C(=O)NC(COCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C15H21F2N2O4P/c1-15(2,19-24-3)14(22)18-12(13(20)21)8-23-7-9-4-5-10(16)6-11(9)17/h4-6,12,19,24H,7-8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyJCZUAYDBBSTMRC-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.64
Rot. Bonds9

About 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid

3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid (PubChem CID 163671548) has the molecular formula C15H21F2N2O4P and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid
PubChem CID163671548
Molecular FormulaC15H21F2N2O4P
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC Name3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid
SMILESCPNC(C)(C)C(=O)NC(COCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C15H21F2N2O4P/c1-15(2,19-24-3)14(22)18-12(13(20)21)8-23-7-9-4-5-10(16)6-11(9)17/h4-6,12,19,24H,7-8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyJCZUAYDBBSTMRC-UHFFFAOYSA-N
XLogP1.64
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2,4-difluorophenoxy)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 59280440
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
3-[(2,4-dichlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22557135
2,4-difluoro-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 58214144
2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077351
(2R)-2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107823047
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212527
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
2-[(2,4-difluorophenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 62229449
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 142765802

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid (CID 163671548) is 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid is CPNC(C)(C)C(=O)NC(COCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid?
The InChIKey is JCZUAYDBBSTMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N2O4P/c1-15(2,19-24-3)14(22)18-12(13(20)21)8-23-7-9-4-5-10(16)6-11(9)17/h4-6,12,19,24H,7-8H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid?
3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid has a molecular weight of 362.31 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methoxy]-2-[[2-methyl-2-(methylphosphanylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 163671548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).