(4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

C16H25F3N2O7 — CID 69184285

IUPAC(4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC(C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N2O5.C2HF3O2/c1-2-3-5-9(13(18)19)8-11(14(20)21)16-12(17)10-6-4-7-15-10;3-2(4,5)1(6)7/h9-11,15H,2-8H2,1H3,(H,16,17)(H,18,19)(H,20,21);(H,6,7)/t9?,10-,11-;/m0./s1
InChIKeyGFYMXNIVUAIVPT-GRRKOUOSSA-N
MW414.38 g/mol
LogP1.22
Rot. Bonds9

About (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

(4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 69184285) has the molecular formula C16H25F3N2O7 and a molecular weight of 414.38 g/mol. Its IUPAC name is (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID69184285
Molecular FormulaC16H25F3N2O7
Molecular Weight414.38 g/mol
Exact Mass414.16
IUPAC Name(4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC(C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N2O5.C2HF3O2/c1-2-3-5-9(13(18)19)8-11(14(20)21)16-12(17)10-6-4-7-15-10;3-2(4,5)1(6)7/h9-11,15H,2-8H2,1H3,(H,16,17)(H,18,19)(H,20,21);(H,6,7)/t9?,10-,11-;/m0./s1
InChIKeyGFYMXNIVUAIVPT-GRRKOUOSSA-N
XLogP1.22
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 69184285) is (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is CCCCC(C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GFYMXNIVUAIVPT-GRRKOUOSSA-N. The full InChI is InChI=1S/C14H24N2O5.C2HF3O2/c1-2-3-5-9(13(18)19)8-11(14(20)21)16-12(17)10-6-4-7-15-10;3-2(4,5)1(6)7/h9-11,15H,2-8H2,1H3,(H,16,17)(H,18,19)(H,20,21);(H,6,7)/t9?,10-,11-;/m0./s1.
What are the key properties of (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
(4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 414.38 g/mol, XLogP of 1.22, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69184285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).