3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid

C15H20ClNO4 — CID 60826050

IUPAC3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)COc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)17(9-8-14(19)20)13(18)10-21-12-7-5-4-6-11(12)16/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyWEJBXFKGFUFKIJ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.82
Rot. Bonds6

About 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid

3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid (PubChem CID 60826050) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid
PubChem CID60826050
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)COc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-15(2,3)17(9-8-14(19)20)13(18)10-21-12-7-5-4-6-11(12)16/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyWEJBXFKGFUFKIJ-UHFFFAOYSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid
CID 60826805
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
2-(2-chlorophenoxy)-N,N-dimethylacetamide
CID 28639790
N-benzyl-N-tert-butyl-2-(2,4-dichlorophenoxy)acetamide
CID 3303263
3-[tert-butyl-[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 60826322
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
CID 79262007
4-[[2-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206
2-[butan-2-yl-[2-(2-chlorophenoxy)acetyl]amino]acetic acid
CID 60829928
N-(1-amino-2-methylpropan-2-yl)-2-(2-chlorophenoxy)acetamide;hydrochloride
CID 119523302
2-[3-(2-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817927
2-(2-chlorophenoxy)-N-cyclopentyl-N-methylacetamide
CID 92674739
3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
CID 119191723

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid (CID 60826050) is 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)COc1ccccc1Cl.
What is the InChIKey of 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid?
The InChIKey is WEJBXFKGFUFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-15(2,3)17(9-8-14(19)20)13(18)10-21-12-7-5-4-6-11(12)16/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 60826050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).