3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C19H22ClFN4O6 — CID 18623763

IUPAC3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C19H22ClFN4O6/c1-9(23-17(29)10-2-3-14(22)13(20)4-10)19(31)25-7-11(21)5-15(25)18(30)24-12(8-26)6-16(27)28/h2-4,8-9,11-12,15H,5-7,22H2,1H3,(H,23,29)(H,24,30)(H,27,28)
InChIKeyRFMVCYFPXFIQCO-UHFFFAOYSA-N
MW456.86 g/mol
LogP0.14
Rot. Bonds8

About 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18623763) has the molecular formula C19H22ClFN4O6 and a molecular weight of 456.86 g/mol. Its IUPAC name is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18623763
Molecular FormulaC19H22ClFN4O6
Molecular Weight456.86 g/mol
Exact Mass456.12
IUPAC Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C19H22ClFN4O6/c1-9(23-17(29)10-2-3-14(22)13(20)4-10)19(31)25-7-11(21)5-15(25)18(30)24-12(8-26)6-16(27)28/h2-4,8-9,11-12,15H,5-7,22H2,1H3,(H,23,29)(H,24,30)(H,27,28)
InChIKeyRFMVCYFPXFIQCO-UHFFFAOYSA-N
XLogP0.14
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18623763) is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)CC1C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RFMVCYFPXFIQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O6/c1-9(23-17(29)10-2-3-14(22)13(20)4-10)19(31)25-7-11(21)5-15(25)18(30)24-12(8-26)6-16(27)28/h2-4,8-9,11-12,15H,5-7,22H2,1H3,(H,23,29)(H,24,30)(H,27,28).
What are the key properties of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 456.86 g/mol, XLogP of 0.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18623763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).