2-(N-phosphonoanilino)propanoic acid

C9H12NO5P — CID 138544038

IUPAC2-(N-phosphonoanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H12NO5P/c1-7(9(11)12)10(16(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H2,13,14,15)
InChIKeyJYWLHZRHGPTRIA-UHFFFAOYSA-N
MW245.17 g/mol
LogP1.06
Rot. Bonds4

About 2-(N-phosphonoanilino)propanoic acid

2-(N-phosphonoanilino)propanoic acid (PubChem CID 138544038) has the molecular formula C9H12NO5P and a molecular weight of 245.17 g/mol. Its IUPAC name is 2-(N-phosphonoanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-phosphonoanilino)propanoic acid
PubChem CID138544038
Molecular FormulaC9H12NO5P
Molecular Weight245.17 g/mol
Exact Mass245.05
IUPAC Name2-(N-phosphonoanilino)propanoic acid
SMILESCC(C(=O)O)N(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H12NO5P/c1-7(9(11)12)10(16(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H2,13,14,15)
InChIKeyJYWLHZRHGPTRIA-UHFFFAOYSA-N
XLogP1.06
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
(2S)-2-(N-methoxyanilino)propanoic acid
CID 54118972
(2S)-2-(N-sulfoanilino)propanoic acid
CID 69100244
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
3-(N-diethoxyphosphorylanilino)butan-2-one
CID 101459765
(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
CID 142700956
(2S)-2-(N-(2,2-dichloroacetyl)anilino)propanoic acid;hydrochloride
CID 70542986
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
phosphono (2S)-2-(N-methoxyanilino)propanoate
CID 57269453
2-[2-(N-methylanilino)propanoylamino]propanoic acid
CID 82041910

Frequently Asked Questions

What is the IUPAC name of 2-(N-phosphonoanilino)propanoic acid?
The IUPAC name of 2-(N-phosphonoanilino)propanoic acid (CID 138544038) is 2-(N-phosphonoanilino)propanoic acid.
What is the SMILES notation for 2-(N-phosphonoanilino)propanoic acid?
The canonical SMILES for 2-(N-phosphonoanilino)propanoic acid is CC(C(=O)O)N(c1ccccc1)P(=O)(O)O.
What is the InChIKey of 2-(N-phosphonoanilino)propanoic acid?
The InChIKey is JYWLHZRHGPTRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO5P/c1-7(9(11)12)10(16(13,14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H2,13,14,15).
What are the key properties of 2-(N-phosphonoanilino)propanoic acid?
2-(N-phosphonoanilino)propanoic acid has a molecular weight of 245.17 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-phosphonoanilino)propanoic acid is sourced from PubChem (CID 138544038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).