4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid

C12H12Cl2N2O4 — CID 82830625

IUPAC4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
SMILESCC(=O)NCCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H12Cl2N2O4/c1-6(17)15-3-2-10(18)16-11-8(13)4-7(12(19)20)5-9(11)14/h4-5H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyLIOJRUVMXZDBKN-UHFFFAOYSA-N
MW319.14 g/mol
LogP2.16
Rot. Bonds5

About 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid

4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid (PubChem CID 82830625) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
PubChem CID82830625
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
SMILESCC(=O)NCCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C12H12Cl2N2O4/c1-6(17)15-3-2-10(18)16-11-8(13)4-7(12(19)20)5-9(11)14/h4-5H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyLIOJRUVMXZDBKN-UHFFFAOYSA-N
XLogP2.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid
CID 82830785
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
3,5-dichloro-4-[(2-methoxyacetyl)amino]benzoic acid
CID 82831221
4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid
CID 82812561
3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3,5-dichlorobenzoic acid
CID 82830278
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
3,5-dichloro-4-[[2-(2-methoxyethylamino)acetyl]amino]benzoic acid
CID 82830565
3-acetamido-N-(3-chloro-2,6-diethylphenyl)propanamide
CID 29298588

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid?
The IUPAC name of 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid (CID 82830625) is 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid is CC(=O)NCCC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid?
The InChIKey is LIOJRUVMXZDBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c1-6(17)15-3-2-10(18)16-11-8(13)4-7(12(19)20)5-9(11)14/h4-5H,2-3H2,1H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid?
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid has a molecular weight of 319.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82830625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).