3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

C21H29FN6O4 — CID 87099796

IUPAC3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCC(=O)NC(CC(=O)O)NC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIInChI=1S/C21H29FN6O4/c1-13(29)25-18(12-19(30)31)27-20(32)14-3-4-17(16(22)11-14)28-9-5-15(6-10-28)26-21-23-7-2-8-24-21/h3-4,11,15,18H,2,5-10,12H2,1H3,(H,25,29)(H,27,32)(H,30,31)(H2,23,24,26)
InChIKeySMYJEYRNJBRIEB-UHFFFAOYSA-N
MW448.50 g/mol
LogP0.40
Rot. Bonds7

About 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 87099796) has the molecular formula C21H29FN6O4 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID87099796
Molecular FormulaC21H29FN6O4
Molecular Weight448.50 g/mol
Exact Mass448.22
IUPAC Name3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCC(=O)NC(CC(=O)O)NC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIInChI=1S/C21H29FN6O4/c1-13(29)25-18(12-19(30)31)27-20(32)14-3-4-17(16(22)11-14)28-9-5-15(6-10-28)26-21-23-7-2-8-24-21/h3-4,11,15,18H,2,5-10,12H2,1H3,(H,25,29)(H,27,32)(H,30,31)(H2,23,24,26)
InChIKeySMYJEYRNJBRIEB-UHFFFAOYSA-N
XLogP0.40
TPSA135.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 87099796) is 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is CC(=O)NC(CC(=O)O)NC(=O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1.
What is the InChIKey of 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is SMYJEYRNJBRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O4/c1-13(29)25-18(12-19(30)31)27-20(32)14-3-4-17(16(22)11-14)28-9-5-15(6-10-28)26-21-23-7-2-8-24-21/h3-4,11,15,18H,2,5-10,12H2,1H3,(H,25,29)(H,27,32)(H,30,31)(H2,23,24,26).
What are the key properties of 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 448.50 g/mol, XLogP of 0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87099796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).