chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid

C14H21ClNO5P — CID 87156037

IUPACchloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid
SMILESC[C@@H](C(=O)OP(=O)(O)Cl)N(OCC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21ClNO5P/c1-11(13(17)21-22(15,18)19)16(20-10-14(2,3)4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyVSYVSDHBAPYPBK-NSHDSACASA-N
MW349.75 g/mol
LogP3.74
Rot. Bonds6

About chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid

chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid (PubChem CID 87156037) has the molecular formula C14H21ClNO5P and a molecular weight of 349.75 g/mol. Its IUPAC name is chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid.

Molecular Properties

Compound Namechloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid
PubChem CID87156037
Molecular FormulaC14H21ClNO5P
Molecular Weight349.75 g/mol
Exact Mass349.08
IUPAC Namechloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid
SMILESC[C@@H](C(=O)OP(=O)(O)Cl)N(OCC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H21ClNO5P/c1-11(13(17)21-22(15,18)19)16(20-10-14(2,3)4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,18,19)/t11-/m0/s1
InChIKeyVSYVSDHBAPYPBK-NSHDSACASA-N
XLogP3.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phosphono (2S)-2-(N-methoxyanilino)propanoate
CID 57269453
chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid
CID 88548153
benzyl (2S)-2-(N-phosphonooxyanilino)propanoate
CID 174867908
2-[N-(2,2-dimethylpropoxy)anilino]acetic acid
CID 87223156
chloro-[(2R)-2-(phenylmethoxyamino)propanoyl]oxyphosphinic acid
CID 87646166
chloro-[(2S)-2-(2-phenylethoxyamino)propanoyl]oxyphosphinic acid
CID 20598733
chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid
CID 88548354
(2S)-2-(N-methoxyanilino)propanoic acid
CID 54118972
2-[N-(trifluoromethoxy)anilino]propanamide
CID 19828057
2,2-dimethylpropoxy(phenyl)phosphinic acid
CID 54533084
2-(N-phosphonoanilino)propanoic acid
CID 138544038
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027

Frequently Asked Questions

What is the IUPAC name of chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid?
The IUPAC name of chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid (CID 87156037) is chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid.
What is the SMILES notation for chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid?
The canonical SMILES for chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid is C[C@@H](C(=O)OP(=O)(O)Cl)N(OCC(C)(C)C)c1ccccc1.
What is the InChIKey of chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid?
The InChIKey is VSYVSDHBAPYPBK-NSHDSACASA-N. The full InChI is InChI=1S/C14H21ClNO5P/c1-11(13(17)21-22(15,18)19)16(20-10-14(2,3)4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,18,19)/t11-/m0/s1.
What are the key properties of chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid?
chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid has a molecular weight of 349.75 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(2S)-2-[N-(2,2-dimethylpropoxy)anilino]propanoyl]oxyphosphinic acid is sourced from PubChem (CID 87156037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).