[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate

C12H15NO5 — CID 163014610

IUPAC[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate
SMILESCC(=O)OC[C@H](CO)NC(=O)c1ccccc1O
InChIInChI=1S/C12H15NO5/c1-8(15)18-7-9(6-14)13-12(17)10-4-2-3-5-11(10)16/h2-5,9,14,16H,6-7H2,1H3,(H,13,17)/t9-/m0/s1
InChIKeyNGQHCSMZAYNZLC-VIFPVBQESA-N
MW253.25 g/mol
LogP0.05
Rot. Bonds5

About [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate

[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate (PubChem CID 163014610) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate
PubChem CID163014610
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate
SMILESCC(=O)OC[C@H](CO)NC(=O)c1ccccc1O
InChIInChI=1S/C12H15NO5/c1-8(15)18-7-9(6-14)13-12(17)10-4-2-3-5-11(10)16/h2-5,9,14,16H,6-7H2,1H3,(H,13,17)/t9-/m0/s1
InChIKeyNGQHCSMZAYNZLC-VIFPVBQESA-N
XLogP0.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate?
The IUPAC name of [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate (CID 163014610) is [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate?
The canonical SMILES for [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate is CC(=O)OC[C@H](CO)NC(=O)c1ccccc1O.
What is the InChIKey of [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate?
The InChIKey is NGQHCSMZAYNZLC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO5/c1-8(15)18-7-9(6-14)13-12(17)10-4-2-3-5-11(10)16/h2-5,9,14,16H,6-7H2,1H3,(H,13,17)/t9-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate?
[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate has a molecular weight of 253.25 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propyl] acetate is sourced from PubChem (CID 163014610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).