(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid

C12H12F2N2O5 — CID 61189405

IUPAC(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c13-6-3-7(14)5-8(4-6)15-12(21)16-9(11(19)20)1-2-10(17)18/h3-5,9H,1-2H2,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1
InChIKeyYESRQELTEJOTSL-VIFPVBQESA-N
MW302.23 g/mol
LogP1.40
Rot. Bonds6

About (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid

(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid (PubChem CID 61189405) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
PubChem CID61189405
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c13-6-3-7(14)5-8(4-6)15-12(21)16-9(11(19)20)1-2-10(17)18/h3-5,9H,1-2H2,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1
InChIKeyYESRQELTEJOTSL-VIFPVBQESA-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 (2S)-2-[(3,5-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-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
(2S)-2-[(2,4,6-trifluorobenzoyl)amino]pentanedioic acid
CID 65101239
(2S)-2-[[4-[bis(2-bromoethyl)amino]-3,5-difluorophenyl]carbamoylamino]pentanedioic acid
CID 11180108
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
(2S)-2-[(3-fluoro-5-nitrophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid (CID 61189405) is (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid?
The InChIKey is YESRQELTEJOTSL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F2N2O5/c13-6-3-7(14)5-8(4-6)15-12(21)16-9(11(19)20)1-2-10(17)18/h3-5,9H,1-2H2,(H,17,18)(H,19,20)(H2,15,16,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid?
(2S)-2-[(3,5-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 (2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61189405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).