2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid

C17H23NO6 — CID 175008580

IUPAC2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid
SMILESCC(=O)OC(CNC(C)C)c1cc(CC(=O)O)cc(CC(=O)O)c1
InChIInChI=1S/C17H23NO6/c1-10(2)18-9-15(24-11(3)19)14-5-12(7-16(20)21)4-13(6-14)8-17(22)23/h4-6,10,15,18H,7-9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyWVVAMYYEKHQMAM-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.54
Rot. Bonds9

About 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid

2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid (PubChem CID 175008580) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid
PubChem CID175008580
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid
SMILESCC(=O)OC(CNC(C)C)c1cc(CC(=O)O)cc(CC(=O)O)c1
InChIInChI=1S/C17H23NO6/c1-10(2)18-9-15(24-11(3)19)14-5-12(7-16(20)21)4-13(6-14)8-17(22)23/h4-6,10,15,18H,7-9H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyWVVAMYYEKHQMAM-UHFFFAOYSA-N
XLogP1.54
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid (CID 175008580) is 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid is CC(=O)OC(CNC(C)C)c1cc(CC(=O)O)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid?
The InChIKey is WVVAMYYEKHQMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10(2)18-9-15(24-11(3)19)14-5-12(7-16(20)21)4-13(6-14)8-17(22)23/h4-6,10,15,18H,7-9H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid?
2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid has a molecular weight of 337.37 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-acetyloxy-2-(propan-2-ylamino)ethyl]-5-(carboxymethyl)phenyl]acetic acid is sourced from PubChem (CID 175008580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).