(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid

C13H15FN2O5 — CID 61189391

IUPAC(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1cc(F)ccc1NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7-6-8(14)2-3-9(7)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m0/s1
InChIKeyCUGAHYHZBHEYBE-JTQLQIEISA-N
MW298.27 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid

(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid (PubChem CID 61189391) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
PubChem CID61189391
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
SMILESCc1cc(F)ccc1NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7-6-8(14)2-3-9(7)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m0/s1
InChIKeyCUGAHYHZBHEYBE-JTQLQIEISA-N
XLogP1.57
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
2-[(5-chloro-2-fluorophenyl)carbamoylamino]pentanedioic acid
CID 61197126
(2S)-2-[(3,5-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61189405
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61191038
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid (CID 61189391) is (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid is Cc1cc(F)ccc1NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid?
The InChIKey is CUGAHYHZBHEYBE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-7-6-8(14)2-3-9(7)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid?
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid has a molecular weight of 298.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid is sourced from PubChem (CID 61189391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).