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

C16H25F3N2O4 — CID 130252122

IUPAC(2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@@H](CCCCCN1C(=O)C=CC1O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3N2O4/c1-10(2)14(15(24)25)20-11(16(17,18)19)6-4-3-5-9-21-12(22)7-8-13(21)23/h7-8,10-12,14,20,22H,3-6,9H2,1-2H3,(H,24,25)/t11-,12?,14-/m0/s1
InChIKeyISFOWVMUDMAJRS-PSIKVXPXSA-N
MW366.38 g/mol
LogP1.89
Rot. Bonds10

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

(2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid (PubChem CID 130252122) has the molecular formula C16H25F3N2O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
PubChem CID130252122
Molecular FormulaC16H25F3N2O4
Molecular Weight366.38 g/mol
Exact Mass366.18
IUPAC Name(2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](N[C@@H](CCCCCN1C(=O)C=CC1O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3N2O4/c1-10(2)14(15(24)25)20-11(16(17,18)19)6-4-3-5-9-21-12(22)7-8-13(21)23/h7-8,10-12,14,20,22H,3-6,9H2,1-2H3,(H,24,25)/t11-,12?,14-/m0/s1
InChIKeyISFOWVMUDMAJRS-PSIKVXPXSA-N
XLogP1.89
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid (CID 130252122) is (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid is CC(C)[C@H](N[C@@H](CCCCCN1C(=O)C=CC1O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
The InChIKey is ISFOWVMUDMAJRS-PSIKVXPXSA-N. The full InChI is InChI=1S/C16H25F3N2O4/c1-10(2)14(15(24)25)20-11(16(17,18)19)6-4-3-5-9-21-12(22)7-8-13(21)23/h7-8,10-12,14,20,22H,3-6,9H2,1-2H3,(H,24,25)/t11-,12?,14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid has a molecular weight of 366.38 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid is sourced from PubChem (CID 130252122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).