(3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

C16H24F2N2O7 — CID 15957430

IUPAC(3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCCC(=O)O)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C16H24F2N2O7/c1-8(2)6-10(19-12(21)4-3-5-13(22)23)15(25)20-9(7-11(17)18)14(24)16(26)27/h8-11H,3-7H2,1-2H3,(H,19,21)(H,20,25)(H,22,23)(H,26,27)/t9-,10-/m1/s1
InChIKeyLRJPGETXVUUXHJ-NXEZZACHSA-N
MW394.37 g/mol
LogP0.57
Rot. Bonds13

About (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

(3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (PubChem CID 15957430) has the molecular formula C16H24F2N2O7 and a molecular weight of 394.37 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
PubChem CID15957430
Molecular FormulaC16H24F2N2O7
Molecular Weight394.37 g/mol
Exact Mass394.16
IUPAC Name(3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCCC(=O)O)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O
InChIInChI=1S/C16H24F2N2O7/c1-8(2)6-10(19-12(21)4-3-5-13(22)23)15(25)20-9(7-11(17)18)14(24)16(26)27/h8-11H,3-7H2,1-2H3,(H,19,21)(H,20,25)(H,22,23)(H,26,27)/t9-,10-/m1/s1
InChIKeyLRJPGETXVUUXHJ-NXEZZACHSA-N
XLogP0.57
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The IUPAC name of (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (CID 15957430) is (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The canonical SMILES for (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is CC(C)C[C@@H](NC(=O)CCCC(=O)O)C(=O)N[C@H](CC(F)F)C(=O)C(=O)O.
What is the InChIKey of (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
The InChIKey is LRJPGETXVUUXHJ-NXEZZACHSA-N. The full InChI is InChI=1S/C16H24F2N2O7/c1-8(2)6-10(19-12(21)4-3-5-13(22)23)15(25)20-9(7-11(17)18)14(24)16(26)27/h8-11H,3-7H2,1-2H3,(H,19,21)(H,20,25)(H,22,23)(H,26,27)/t9-,10-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?
(3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid has a molecular weight of 394.37 g/mol, XLogP of 0.57, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-(4-carboxybutanoylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is sourced from PubChem (CID 15957430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).