5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid

C13H16Cl2N2O3 — CID 104727709

IUPAC5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCc1cc(Cl)c(NC(=O)NCCCCC(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-8-6-10(15)11(7-9(8)14)17-13(20)16-5-3-2-4-12(18)19/h6-7H,2-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOAPQQWVDBYKEHE-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.68
Rot. Bonds6

About 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid

5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid (PubChem CID 104727709) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
PubChem CID104727709
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
SMILESCc1cc(Cl)c(NC(=O)NCCCCC(=O)O)cc1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-8-6-10(15)11(7-9(8)14)17-13(20)16-5-3-2-4-12(18)19/h6-7H,2-5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOAPQQWVDBYKEHE-UHFFFAOYSA-N
XLogP3.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
5-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]pentanoic acid
CID 83079136
6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
CID 62104886
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid (CID 104727709) is 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid is Cc1cc(Cl)c(NC(=O)NCCCCC(=O)O)cc1Cl.
What is the InChIKey of 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is OAPQQWVDBYKEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-8-6-10(15)11(7-9(8)14)17-13(20)16-5-3-2-4-12(18)19/h6-7H,2-5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid?
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 104727709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).