2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid

C18H23NO6S — CID 6454459

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1.NC(CO)(CO)CO
InChIInChI=1S/C14H12O3S.C4H11NO3/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10;5-4(1-6,2-7)3-8/h2-9H,1H3,(H,16,17);6-8H,1-3,5H2
InChIKeyPDWBZKWQZFGXGU-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.83
Rot. Bonds7

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid (PubChem CID 6454459) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid
PubChem CID6454459
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1.NC(CO)(CO)CO
InChIInChI=1S/C14H12O3S.C4H11NO3/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10;5-4(1-6,2-7)3-8/h2-9H,1H3,(H,16,17);6-8H,1-3,5H2
InChIKeyPDWBZKWQZFGXGU-UHFFFAOYSA-N
XLogP0.83
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)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 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid (CID 6454459) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid is CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid?
The InChIKey is PDWBZKWQZFGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S.C4H11NO3/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10;5-4(1-6,2-7)3-8/h2-9H,1H3,(H,16,17);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid has a molecular weight of 381.45 g/mol, XLogP of 0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-(5-benzoylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 6454459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).