2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid

C11H11Cl2N3O4 — CID 107048182

IUPAC2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid
SMILESCC(NC(N)=O)C(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H11Cl2N3O4/c1-4(15-11(14)20)9(17)16-8-6(13)3-2-5(12)7(8)10(18)19/h2-4H,1H3,(H,16,17)(H,18,19)(H3,14,15,20)
InChIKeyAJKBAXDAYJNFQP-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.69
Rot. Bonds4

About 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid

2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid (PubChem CID 107048182) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid
PubChem CID107048182
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid
SMILESCC(NC(N)=O)C(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H11Cl2N3O4/c1-4(15-11(14)20)9(17)16-8-6(13)3-2-5(12)7(8)10(18)19/h2-4H,1H3,(H,16,17)(H,18,19)(H3,14,15,20)
InChIKeyAJKBAXDAYJNFQP-UHFFFAOYSA-N
XLogP1.69
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(carbamoylamino)propanoylamino]-3,5-dichlorobenzoic acid
CID 43360187
2-(carbamoylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 24641052
3-[2-(carbamoylamino)propanoylamino]-4-methylthiophene-2-carboxylic acid
CID 114914665
3,6-dichloro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 107047930
(2R)-N-[3-[(4-bromophenyl)sulfamoyl]-4-chlorophenyl]-2-(carbamoylamino)propanamide
CID 41094177
2-[2-(carbamoylamino)propanoylamino]-4-methoxybenzoic acid
CID 115411113
4-[2-(carbamoylamino)propanoylamino]benzamide
CID 24640882
3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 107049509
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
(2R)-N-(4-acetylphenyl)-2-(carbamoylamino)propanamide
CID 2366200
2-[(4-bromobenzoyl)amino]-3,6-dichlorobenzoic acid
CID 107047863
5-[2-(carbamoylamino)propanoylamino]-3-methylthiophene-2-carboxylic acid
CID 43356554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid?
The IUPAC name of 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid (CID 107048182) is 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid.
What is the SMILES notation for 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid?
The canonical SMILES for 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid is CC(NC(N)=O)C(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid?
The InChIKey is AJKBAXDAYJNFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c1-4(15-11(14)20)9(17)16-8-6(13)3-2-5(12)7(8)10(18)19/h2-4H,1H3,(H,16,17)(H,18,19)(H3,14,15,20).
What are the key properties of 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid?
2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid has a molecular weight of 320.13 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carbamoylamino)propanoylamino]-3,6-dichlorobenzoic acid is sourced from PubChem (CID 107048182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).