2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid

C14H19FN2O3 — CID 61189908

IUPAC2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-8(2)12(13(18)19)17-14(20)16-11-6-5-10(15)7-9(11)3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKUPCEOKFTRRWMH-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.75
Rot. Bonds5

About 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid

2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61189908) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61189908
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(F)cc1C)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-8(2)12(13(18)19)17-14(20)16-11-6-5-10(15)7-9(11)3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKUPCEOKFTRRWMH-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
1-(4-fluoro-2-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51080192
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61191085
(2S)-2-[(4-fluoro-2-methylphenyl)carbamoylamino]pentanedioic acid
CID 61189391
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
(2S,3S)-3-methyl-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 119194180

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 61189908) is 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)Nc1ccc(F)cc1C)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is KUPCEOKFTRRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-8(2)12(13(18)19)17-14(20)16-11-6-5-10(15)7-9(11)3/h5-8,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61189908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).