4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

C14H18F2N2O4 — CID 122086650

IUPAC4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(F)c(NC(=O)NC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C14H18F2N2O4/c1-14(2,5-4-12(19)20)18-13(21)17-10-6-9(16)11(22-3)7-8(10)15/h6-7H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeySCALSDJCJMLRFU-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.74
Rot. Bonds6

About 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122086650) has the molecular formula C14H18F2N2O4 and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122086650
Molecular FormulaC14H18F2N2O4
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Name4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(F)c(NC(=O)NC(C)(C)CCC(=O)O)cc1F
InChIInChI=1S/C14H18F2N2O4/c1-14(2,5-4-12(19)20)18-13(21)17-10-6-9(16)11(22-3)7-8(10)15/h6-7H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeySCALSDJCJMLRFU-UHFFFAOYSA-N
XLogP2.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093802
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093371
(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 119812870
4-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122076618
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[(8-methoxyquinolin-5-yl)carbamoylamino]-4-methylpentanoic acid
CID 122078078
3-amino-N-(2,5-difluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119340315

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 122086650) is 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is COc1cc(F)c(NC(=O)NC(C)(C)CCC(=O)O)cc1F.
What is the InChIKey of 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is SCALSDJCJMLRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O4/c1-14(2,5-4-12(19)20)18-13(21)17-10-6-9(16)11(22-3)7-8(10)15/h6-7H,4-5H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 316.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122086650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).