2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid

C11H17F2N3O3S — CID 143818424

IUPAC2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid
SMILESNCC(=O)N1CCCC1C(=O)NC(CC(F)F)C(=O)S
InChIInChI=1S/C11H17F2N3O3S/c12-8(13)4-6(11(19)20)15-10(18)7-2-1-3-16(7)9(17)5-14/h6-8H,1-5,14H2,(H,15,18)(H,19,20)
InChIKeyKJPCCUWTJJBSEC-UHFFFAOYSA-N
MW309.34 g/mol
LogP-0.47
Rot. Bonds6

About 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid

2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid (PubChem CID 143818424) has the molecular formula C11H17F2N3O3S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid.

Molecular Properties

Compound Name2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid
PubChem CID143818424
Molecular FormulaC11H17F2N3O3S
Molecular Weight309.34 g/mol
Exact Mass309.10
IUPAC Name2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid
SMILESNCC(=O)N1CCCC1C(=O)NC(CC(F)F)C(=O)S
InChIInChI=1S/C11H17F2N3O3S/c12-8(13)4-6(11(19)20)15-10(18)7-2-1-3-16(7)9(17)5-14/h6-8H,1-5,14H2,(H,15,18)(H,19,20)
InChIKeyKJPCCUWTJJBSEC-UHFFFAOYSA-N
XLogP-0.47
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid?
The IUPAC name of 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid (CID 143818424) is 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid.
What is the SMILES notation for 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid?
The canonical SMILES for 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid is NCC(=O)N1CCCC1C(=O)NC(CC(F)F)C(=O)S.
What is the InChIKey of 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid?
The InChIKey is KJPCCUWTJJBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O3S/c12-8(13)4-6(11(19)20)15-10(18)7-2-1-3-16(7)9(17)5-14/h6-8H,1-5,14H2,(H,15,18)(H,19,20).
What are the key properties of 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid?
2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid has a molecular weight of 309.34 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanethioic S-acid is sourced from PubChem (CID 143818424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).