2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid

C9H14ClNO3 — CID 88506635

IUPAC2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid
SMILESC=C(Cl)CN(C(C)=O)C(CC)C(=O)O
InChIInChI=1S/C9H14ClNO3/c1-4-8(9(13)14)11(7(3)12)5-6(2)10/h8H,2,4-5H2,1,3H3,(H,13,14)
InChIKeyIHXDHKNGAJAXLR-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.45
Rot. Bonds5

About 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid

2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid (PubChem CID 88506635) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid
PubChem CID88506635
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid
SMILESC=C(Cl)CN(C(C)=O)C(CC)C(=O)O
InChIInChI=1S/C9H14ClNO3/c1-4-8(9(13)14)11(7(3)12)5-6(2)10/h8H,2,4-5H2,1,3H3,(H,13,14)
InChIKeyIHXDHKNGAJAXLR-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid?
The IUPAC name of 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid (CID 88506635) is 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid.
What is the SMILES notation for 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid?
The canonical SMILES for 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid is C=C(Cl)CN(C(C)=O)C(CC)C(=O)O.
What is the InChIKey of 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid?
The InChIKey is IHXDHKNGAJAXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3/c1-4-8(9(13)14)11(7(3)12)5-6(2)10/h8H,2,4-5H2,1,3H3,(H,13,14).
What are the key properties of 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid?
2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid has a molecular weight of 219.67 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(2-chloroprop-2-enyl)amino]butanoic acid is sourced from PubChem (CID 88506635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).