(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid

C10H13FN2O5 — CID 90168311

IUPAC(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid
SMILESCN1C(=O)CC(N[C@@H](CCC(=O)O)C(=O)F)C1=O
InChIInChI=1S/C10H13FN2O5/c1-13-7(14)4-6(10(13)18)12-5(9(11)17)2-3-8(15)16/h5-6,12H,2-4H2,1H3,(H,15,16)/t5-,6?/m0/s1
InChIKeyZAUAXRHTMYUCLV-ZBHICJROSA-N
MW260.22 g/mol
LogP-0.94
Rot. Bonds6

About (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid

(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid (PubChem CID 90168311) has the molecular formula C10H13FN2O5 and a molecular weight of 260.22 g/mol. Its IUPAC name is (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid
PubChem CID90168311
Molecular FormulaC10H13FN2O5
Molecular Weight260.22 g/mol
Exact Mass260.08
IUPAC Name(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid
SMILESCN1C(=O)CC(N[C@@H](CCC(=O)O)C(=O)F)C1=O
InChIInChI=1S/C10H13FN2O5/c1-13-7(14)4-6(10(13)18)12-5(9(11)17)2-3-8(15)16/h5-6,12H,2-4H2,1H3,(H,15,16)/t5-,6?/m0/s1
InChIKeyZAUAXRHTMYUCLV-ZBHICJROSA-N
XLogP-0.94
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid (CID 90168311) is (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid is CN1C(=O)CC(N[C@@H](CCC(=O)O)C(=O)F)C1=O.
What is the InChIKey of (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid?
The InChIKey is ZAUAXRHTMYUCLV-ZBHICJROSA-N. The full InChI is InChI=1S/C10H13FN2O5/c1-13-7(14)4-6(10(13)18)12-5(9(11)17)2-3-8(15)16/h5-6,12H,2-4H2,1H3,(H,15,16)/t5-,6?/m0/s1.
What are the key properties of (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid?
(4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid has a molecular weight of 260.22 g/mol, XLogP of -0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-fluoro-4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 90168311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).