2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid

C12H12F2N2O5 — CID 61185609

IUPAC2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c13-7-2-1-6(5-8(7)14)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)
InChIKeyBWIYQBOTGVUYMX-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.40
Rot. Bonds6

About 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid

2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid (PubChem CID 61185609) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
PubChem CID61185609
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Nc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c13-7-2-1-6(5-8(7)14)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)
InChIKeyBWIYQBOTGVUYMX-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

Analyze 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
CID 11180108
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
2-[[4-(methoxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 142867656

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid (CID 61185609) is 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)Nc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid?
The InChIKey is BWIYQBOTGVUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c13-7-2-1-6(5-8(7)14)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-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid?
2-[(3,4-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-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61185609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).