2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid

C12H12F2N2O5 — CID 60828611

IUPAC2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c13-6-1-2-8(7(14)5-6)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyXPCHSYHEHVVTEB-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.40
Rot. Bonds6

About 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid

2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid (PubChem CID 60828611) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
PubChem CID60828611
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c13-6-1-2-8(7(14)5-6)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyXPCHSYHEHVVTEB-UHFFFAOYSA-N
XLogP1.40
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348
(2R)-5-amino-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107830691
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid (CID 60828611) is 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid?
The InChIKey is XPCHSYHEHVVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c13-6-1-2-8(7(14)5-6)15-12(21)16-9(11(19)20)3-4-10(17)18/h1-2,5,9H,3-4H2,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid?
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid has a molecular weight of 302.23 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 60828611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).