2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid

C13H17NO5 — CID 170830367

IUPAC2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
SMILESCC(=O)NCC(O)C(O)c1ccccc1CC(=O)O
InChIInChI=1S/C13H17NO5/c1-8(15)14-7-11(16)13(19)10-5-3-2-4-9(10)6-12(17)18/h2-5,11,13,16,19H,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyLRDKLZAGFAXSDN-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.16
Rot. Bonds6

About 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid

2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid (PubChem CID 170830367) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
PubChem CID170830367
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
SMILESCC(=O)NCC(O)C(O)c1ccccc1CC(=O)O
InChIInChI=1S/C13H17NO5/c1-8(15)14-7-11(16)13(19)10-5-3-2-4-9(10)6-12(17)18/h2-5,11,13,16,19H,6-7H2,1H3,(H,14,15)(H,17,18)
InChIKeyLRDKLZAGFAXSDN-UHFFFAOYSA-N
XLogP-0.16
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydroxy-3-[2-(2-oxopropyl)phenyl]propyl]acetamide
CID 170830402
N-[2,3-dihydroxy-3-[2-(3-hydroxypropyl)phenyl]propyl]acetamide
CID 170830393
N-[2,3-dihydroxy-3-(2-phenylphenyl)propyl]acetamide
CID 170830860
N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)-2-methylphenyl]propyl]acetamide
CID 170830007
N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831357
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
CID 170830322
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
3-(3-acetamido-1,2-dihydroxypropyl)-2-methoxybenzoic acid
CID 170830664
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170831298

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid (CID 170830367) is 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid is CC(=O)NCC(O)C(O)c1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid?
The InChIKey is LRDKLZAGFAXSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(15)14-7-11(16)13(19)10-5-3-2-4-9(10)6-12(17)18/h2-5,11,13,16,19H,6-7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid?
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid has a molecular weight of 267.28 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid is sourced from PubChem (CID 170830367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).