2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C20H25ClN4O7 — CID 160836574

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 160836574) has the molecular formula C20H25ClN4O7 and a molecular weight of 468.89 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
• PubChem CID: 160836574
• Molecular Formula: C20H25ClN4O7
• Molecular Weight: 468.89 g/mol
• Exact Mass: 468.14
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
• SMILES: C[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncccn1.NC(CO)(CO)CO
• InChI: InChI=1S/C16H14ClN3O4.C4H11NO3/c1-9(16-18-5-2-6-19-16)23-14-8-13-10(7-11(14)17)12(20-24-13)3-4-15(21)22;5-4(1-6,2-7)3-8/h2,5-9H,3-4H2,1H3,(H,21,22);6-8H,1-3,5H2/t9-;/m0./s1
• InChIKey: SHMHOXMRNFEXQI-FVGYRXGTSA-N
• XLogP: 1.09
• TPSA: 185.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.89
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 160836574) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is C[C@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncccn1.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The InChIKey is SHMHOXMRNFEXQI-FVGYRXGTSA-N. The full InChI is InChI=1S/C16H14ClN3O4.C4H11NO3/c1-9(16-18-5-2-6-19-16)23-14-8-13-10(7-11(14)17)12(20-24-13)3-4-15(21)22;5-4(1-6,2-7)3-8/h2,5-9H,3-4H2,1H3,(H,21,22);6-8H,1-3,5H2/t9-;/m0./s1.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 468.89 g/mol, XLogP of 1.09, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 160836574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).