3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid

C13H15Cl2NO3 — CID 60830882

IUPAC3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-8(2)16(6-5-12(17)18)13(19)10-4-3-9(14)7-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeySCSARCNWCDFQAE-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.32
Rot. Bonds5

About 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid

3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 60830882) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID60830882
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-8(2)16(6-5-12(17)18)13(19)10-4-3-9(14)7-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeySCSARCNWCDFQAE-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832093
4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60830756
3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790607
3-[[2-fluoro-4-(4-fluorophenyl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206988
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
3-[(6-chloro-2-cyclopropylquinoline-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520185
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 60830580
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260
N-(2-bromoethyl)-4-chloro-2-hydroxy-N-propan-2-ylbenzamide
CID 80666528
3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
CID 120687386

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid (CID 60830882) is 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is SCSARCNWCDFQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-8(2)16(6-5-12(17)18)13(19)10-4-3-9(14)7-11(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid?
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).