2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid

C20H25NO6 — CID 6918332

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid
SMILESC[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NC(CO)(CO)CO
InChIInChI=1S/C16H14O3.C4H11NO3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-4(1-6,2-7)3-8/h2-11H,1H3,(H,18,19);6-8H,1-3,5H2/t11-;/m0./s1
InChIKeyQUZMDHVOUNDEKW-MERQFXBCSA-N
MW375.42 g/mol
LogP0.77
Rot. Bonds7

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid (PubChem CID 6918332) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid
PubChem CID6918332
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid
SMILESC[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NC(CO)(CO)CO
InChIInChI=1S/C16H14O3.C4H11NO3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-4(1-6,2-7)3-8/h2-11H,1H3,(H,18,19);6-8H,1-3,5H2/t11-;/m0./s1
InChIKeyQUZMDHVOUNDEKW-MERQFXBCSA-N
XLogP0.77
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid (CID 6918332) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid is C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid?
The InChIKey is QUZMDHVOUNDEKW-MERQFXBCSA-N. The full InChI is InChI=1S/C16H14O3.C4H11NO3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-4(1-6,2-7)3-8/h2-11H,1H3,(H,18,19);6-8H,1-3,5H2/t11-;/m0./s1.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid has a molecular weight of 375.42 g/mol, XLogP of 0.77, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S)-2-(3-benzoylphenyl)propanoic acid is sourced from PubChem (CID 6918332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).