4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid

C15H21FN2O5 — CID 122079676

IUPAC4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(F)c(NC(=O)NC(C)(C)CCC(=O)O)cc1OC
InChIInChI=1S/C15H21FN2O5/c1-15(2,6-5-13(19)20)18-14(21)17-10-8-12(23-4)11(22-3)7-9(10)16/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyPJHQQPMHGYKVGU-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.61
Rot. Bonds7

About 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122079676) has the molecular formula C15H21FN2O5 and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122079676
Molecular FormulaC15H21FN2O5
Molecular Weight328.34 g/mol
Exact Mass328.14
IUPAC Name4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(F)c(NC(=O)NC(C)(C)CCC(=O)O)cc1OC
InChIInChI=1S/C15H21FN2O5/c1-15(2,6-5-13(19)20)18-14(21)17-10-8-12(23-4)11(22-3)7-9(10)16/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyPJHQQPMHGYKVGU-UHFFFAOYSA-N
XLogP2.61
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122086650
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-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
4-[(4-fluoro-3-methoxycarbonyl-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093802
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
4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093371
4-[[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122091101
2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-2-methylpentanamide
CID 119778135

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid (CID 122079676) is 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid is COc1cc(F)c(NC(=O)NC(C)(C)CCC(=O)O)cc1OC.
What is the InChIKey of 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is PJHQQPMHGYKVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O5/c1-15(2,6-5-13(19)20)18-14(21)17-10-8-12(23-4)11(22-3)7-9(10)16/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 328.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122079676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).