4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid

C15H20ClNO3 — CID 60825695

IUPAC4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-11(2)17(9-5-8-15(19)20)14(18)10-12-6-3-4-7-13(12)16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyUXUAGVUQUCXYKI-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.98
Rot. Bonds7

About 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid

4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid (PubChem CID 60825695) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
PubChem CID60825695
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-11(2)17(9-5-8-15(19)20)14(18)10-12-6-3-4-7-13(12)16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyUXUAGVUQUCXYKI-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(2-fluorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60830925
N-(3-chloropropyl)-2-(2-hydroxyphenyl)-N-propan-2-ylacetamide
CID 80740905
3-[[2-(2-chlorophenyl)acetyl]-ethylamino]butanoic acid
CID 55123907
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
4-[[methyl(phenyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61186680
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
CID 60831942
N-(3-chloropropyl)-2-(2-fluorophenyl)-N-propan-2-ylacetamide
CID 55183329
2-(2-chlorophenyl)-N-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]acetamide
CID 95625333
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
CID 80644849
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid (CID 60825695) is 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)Cc1ccccc1Cl.
What is the InChIKey of 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid?
The InChIKey is UXUAGVUQUCXYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-11(2)17(9-5-8-15(19)20)14(18)10-12-6-3-4-7-13(12)16/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid?
4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid has a molecular weight of 297.78 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60825695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).