(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H14F2N2O3 — CID 79009860

IUPAC(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-7(13)3-8(14)5-9/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyGXFVYNKEBMFICL-SNVBAGLBSA-N
MW272.25 g/mol
LogP2.20
Rot. Bonds4

About (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid

(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 79009860) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID79009860
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-7(13)3-8(14)5-9/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyGXFVYNKEBMFICL-SNVBAGLBSA-N
XLogP2.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79049368
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
N-(3,5-difluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134061504
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 79009946
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
(2R)-2-[2-(3,5-difluorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009319
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 79009860) is (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is GXFVYNKEBMFICL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-6(2)10(11(17)18)16-12(19)15-9-4-7(13)3-8(14)5-9/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid?
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 272.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79009860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).