(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid

C16H25F3N2O3 — CID 130252121

IUPAC(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@H](CCCCCN1CC=CC1=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3N2O3/c1-11(2)14(15(23)24)20-12(16(17,18)19)7-4-3-5-9-21-10-6-8-13(21)22/h6,8,11-12,14,20H,3-5,7,9-10H2,1-2H3,(H,23,24)/t12-,14+/m1/s1
InChIKeyBJADSACDZQIEDM-OCCSQVGLSA-N
MW350.38 g/mol
LogP2.57
Rot. Bonds10

About (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid

(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid (PubChem CID 130252121) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
PubChem CID130252121
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Name(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@H](CCCCCN1CC=CC1=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3N2O3/c1-11(2)14(15(23)24)20-12(16(17,18)19)7-4-3-5-9-21-10-6-8-13(21)22/h6,8,11-12,14,20H,3-5,7,9-10H2,1-2H3,(H,23,24)/t12-,14+/m1/s1
InChIKeyBJADSACDZQIEDM-OCCSQVGLSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid (CID 130252121) is (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid is CC(C)[C@H](N[C@H](CCCCCN1CC=CC1=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
The InChIKey is BJADSACDZQIEDM-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-11(2)14(15(23)24)20-12(16(17,18)19)7-4-3-5-9-21-10-6-8-13(21)22/h6,8,11-12,14,20H,3-5,7,9-10H2,1-2H3,(H,23,24)/t12-,14+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid is sourced from PubChem (CID 130252121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).