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

C14H18F2N2O3 — CID 103586701

IUPAC(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(F)c(NC(=O)N[C@H](CC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H18F2N2O3/c1-7(2)4-12(13(19)20)18-14(21)17-11-6-9(15)8(3)5-10(11)16/h5-7,12H,4H2,1-3H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1
InChIKeySEZLMGCVGBWARR-GFCCVEGCSA-N
MW300.31 g/mol
LogP2.89
Rot. Bonds5

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

(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 103586701) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID103586701
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(F)c(NC(=O)N[C@H](CC(C)C)C(=O)O)cc1F
InChIInChI=1S/C14H18F2N2O3/c1-7(2)4-12(13(19)20)18-14(21)17-11-6-9(15)8(3)5-10(11)16/h5-7,12H,4H2,1-3H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1
InChIKeySEZLMGCVGBWARR-GFCCVEGCSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107567837
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 83074350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 103586701) is (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1cc(F)c(NC(=O)N[C@H](CC(C)C)C(=O)O)cc1F.
What is the InChIKey of (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is SEZLMGCVGBWARR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-7(2)4-12(13(19)20)18-14(21)17-11-6-9(15)8(3)5-10(11)16/h5-7,12H,4H2,1-3H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 103586701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).