2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid

C12H12ClFN2O5 — CID 61197126

IUPAC2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H12ClFN2O5/c13-6-1-2-7(14)9(5-6)16-12(21)15-8(11(19)20)3-4-10(17)18/h1-2,5,8H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyDNTZHTQJVWXPMJ-UHFFFAOYSA-N
MW318.69 g/mol
LogP1.92
Rot. Bonds6

About 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid

2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid (PubChem CID 61197126) has the molecular formula C12H12ClFN2O5 and a molecular weight of 318.69 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
PubChem CID61197126
Molecular FormulaC12H12ClFN2O5
Molecular Weight318.69 g/mol
Exact Mass318.04
IUPAC Name2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H12ClFN2O5/c13-6-1-2-7(14)9(5-6)16-12(21)15-8(11(19)20)3-4-10(17)18/h1-2,5,8H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyDNTZHTQJVWXPMJ-UHFFFAOYSA-N
XLogP1.92
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2R)-5-amino-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107830691
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61243704
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid (CID 61197126) is 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)Nc1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid?
The InChIKey is DNTZHTQJVWXPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O5/c13-6-1-2-7(14)9(5-6)16-12(21)15-8(11(19)20)3-4-10(17)18/h1-2,5,8H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid?
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid has a molecular weight of 318.69 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61197126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).