(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid

C13H16FNO3 — CID 124887779

IUPAC(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(12(16)15-9(2)13(17)18)6-10-4-3-5-11(14)7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16)(H,17,18)/t8-,9+/m0/s1
InChIKeyHPHOZCFPOQJJTB-DTWKUNHWSA-N
MW253.27 g/mol
LogP1.59
Rot. Bonds5

About (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid

(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 124887779) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
PubChem CID124887779
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESC[C@@H](Cc1cccc(F)c1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(12(16)15-9(2)13(17)18)6-10-4-3-5-11(14)7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16)(H,17,18)/t8-,9+/m0/s1
InChIKeyHPHOZCFPOQJJTB-DTWKUNHWSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 122156072
(2S)-N-(cyanomethyl)-3-(3-fluorophenyl)-2-methylpropanamide
CID 124628719
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119219942
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid (CID 124887779) is (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid is C[C@@H](Cc1cccc(F)c1)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is HPHOZCFPOQJJTB-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(12(16)15-9(2)13(17)18)6-10-4-3-5-11(14)7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16)(H,17,18)/t8-,9+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 124887779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).