(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid

C13H15F3N2O3 — CID 103927487

IUPAC(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-13(2,3)10(11(19)20)18-12(21)17-7-5-4-6(14)8(15)9(7)16/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyUYZSMXNUOYIRND-JTQLQIEISA-N
MW304.27 g/mol
LogP2.72
Rot. Bonds3

About (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid

(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid (PubChem CID 103927487) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
PubChem CID103927487
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)Nc1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-13(2,3)10(11(19)20)18-12(21)17-7-5-4-6(14)8(15)9(7)16/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
InChIKeyUYZSMXNUOYIRND-JTQLQIEISA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid (CID 103927487) is (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid is CC(C)(C)[C@@H](NC(=O)Nc1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is UYZSMXNUOYIRND-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-13(2,3)10(11(19)20)18-12(21)17-7-5-4-6(14)8(15)9(7)16/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid?
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103927487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).