bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate

C18H22F2N2O5 — CID 78291296

IUPACbis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
SMILESNC(Cc1ccccc1F)C(=O)O.NC(Cc1ccccc1F)C(=O)O.O
InChIInChI=1S/2C9H10FNO2.H2O/c2*10-7-4-2-1-3-6(7)5-8(11)9(12)13;/h2*1-4,8H,5,11H2,(H,12,13);1H2
InChIKeyFBLMNZLMKDFSEM-UHFFFAOYSA-N
MW384.38 g/mol
LogP0.74
Rot. Bonds6

About bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate

bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate (PubChem CID 78291296) has the molecular formula C18H22F2N2O5 and a molecular weight of 384.38 g/mol. Its IUPAC name is bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate.

Molecular Properties

Compound Namebis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
PubChem CID78291296
Molecular FormulaC18H22F2N2O5
Molecular Weight384.38 g/mol
Exact Mass384.15
IUPAC Namebis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
SMILESNC(Cc1ccccc1F)C(=O)O.NC(Cc1ccccc1F)C(=O)O.O
InChIInChI=1S/2C9H10FNO2.H2O/c2*10-7-4-2-1-3-6(7)5-8(11)9(12)13;/h2*1-4,8H,5,11H2,(H,12,13);1H2
InChIKeyFBLMNZLMKDFSEM-UHFFFAOYSA-N
XLogP0.74
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
CID 55270399
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
2-amino-1-(2-fluorophenyl)pentan-3-one
CID 77428239
2-amino-3-(2-fluorophenyl)-N-methylpropanamide
CID 116850583
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
(2R)-2-amino-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 58458324
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate?
The IUPAC name of bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate (CID 78291296) is bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate.
What is the SMILES notation for bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate?
The canonical SMILES for bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate is NC(Cc1ccccc1F)C(=O)O.NC(Cc1ccccc1F)C(=O)O.O.
What is the InChIKey of bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate?
The InChIKey is FBLMNZLMKDFSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10FNO2.H2O/c2*10-7-4-2-1-3-6(7)5-8(11)9(12)13;/h2*1-4,8H,5,11H2,(H,12,13);1H2.
What are the key properties of bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate?
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate has a molecular weight of 384.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate is sourced from PubChem (CID 78291296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).