3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid

C12H14ClNO4 — CID 82306170

IUPAC3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid
SMILESCc1cc(OC(=O)NCCC(=O)O)cc(C)c1Cl
InChIInChI=1S/C12H14ClNO4/c1-7-5-9(6-8(2)11(7)13)18-12(17)14-4-3-10(15)16/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPFUCVMDUNLJYBH-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.52
Rot. Bonds4

About 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid

3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid (PubChem CID 82306170) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid
PubChem CID82306170
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid
SMILESCc1cc(OC(=O)NCCC(=O)O)cc(C)c1Cl
InChIInChI=1S/C12H14ClNO4/c1-7-5-9(6-8(2)11(7)13)18-12(17)14-4-3-10(15)16/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPFUCVMDUNLJYBH-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid (CID 82306170) is 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid is Cc1cc(OC(=O)NCCC(=O)O)cc(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid?
The InChIKey is PFUCVMDUNLJYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7-5-9(6-8(2)11(7)13)18-12(17)14-4-3-10(15)16/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid?
3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylphenoxy)carbonylamino]propanoic acid is sourced from PubChem (CID 82306170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).