(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid

C14H16F3NO3 — CID 129415123

IUPAC(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-8(6-12(19)18-9(2)13(20)21)10-4-3-5-11(7-10)14(15,16)17/h3-5,7-9H,6H2,1-2H3,(H,18,19)(H,20,21)/t8-,9+/m0/s1
InChIKeyNQLRNKFPZKFNQM-DTWKUNHWSA-N
MW303.28 g/mol
LogP2.79
Rot. Bonds5

About (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid

(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid (PubChem CID 129415123) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
PubChem CID129415123
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-8(6-12(19)18-9(2)13(20)21)10-4-3-5-11(7-10)14(15,16)17/h3-5,7-9H,6H2,1-2H3,(H,18,19)(H,20,21)/t8-,9+/m0/s1
InChIKeyNQLRNKFPZKFNQM-DTWKUNHWSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 95632661
N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119405227
3-amino-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide;hydrochloride
CID 119948966
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 119228621
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
CID 97323884
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
CID 111486072
2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60683177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid (CID 129415123) is (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid is C[C@@H](NC(=O)C[C@H](C)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
The InChIKey is NQLRNKFPZKFNQM-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-8(6-12(19)18-9(2)13(20)21)10-4-3-5-11(7-10)14(15,16)17/h3-5,7-9H,6H2,1-2H3,(H,18,19)(H,20,21)/t8-,9+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid?
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 129415123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).