2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid

C13H14ClNO6 — CID 63651815

IUPAC2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C13H14ClNO6/c14-9-3-1-2-4-10(9)21-6-5-11(16)15(7-12(17)18)8-13(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyLBCMJXAJSLQMIN-UHFFFAOYSA-N
MW315.71 g/mol
LogP1.11
Rot. Bonds8

About 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid (PubChem CID 63651815) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
PubChem CID63651815
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Name2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C13H14ClNO6/c14-9-3-1-2-4-10(9)21-6-5-11(16)15(7-12(17)18)8-13(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20)
InChIKeyLBCMJXAJSLQMIN-UHFFFAOYSA-N
XLogP1.11
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-chlorophenoxy)propanoyl-propylamino]acetic acid
CID 61011692
2-[3-(2-chlorophenoxy)propanoyl-cyclopropylamino]acetic acid
CID 60826398
2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide
CID 60613497
2-[3-(2-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817927
2-[3-(2-methylphenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034091
2-[2-(2-chlorophenoxy)ethyl-propylamino]acetic acid
CID 54899208
2-[3-(2,3-dimethylphenoxy)propanoyl-ethylamino]acetic acid
CID 61022363
3-(2-chlorophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576626
2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258602
4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307914

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid (CID 63651815) is 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CCOc1ccccc1Cl.
What is the InChIKey of 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid?
The InChIKey is LBCMJXAJSLQMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO6/c14-9-3-1-2-4-10(9)21-6-5-11(16)15(7-12(17)18)8-13(19)20/h1-4H,5-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid has a molecular weight of 315.71 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(2-chlorophenoxy)propanoyl]amino]acetic acid is sourced from PubChem (CID 63651815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).