(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid

C12H13F3N2O3 — CID 79009946

IUPAC(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1cc(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-5(2)10(11(18)19)17-12(20)16-8-4-6(13)3-7(14)9(8)15/h3-5,10H,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyQDIJAGSYLJVFJF-SNVBAGLBSA-N
MW290.24 g/mol
LogP2.33
Rot. Bonds4

About (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid

(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid (PubChem CID 79009946) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
PubChem CID79009946
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)Nc1cc(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-5(2)10(11(18)19)17-12(20)16-8-4-6(13)3-7(14)9(8)15/h3-5,10H,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1
InChIKeyQDIJAGSYLJVFJF-SNVBAGLBSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
2-methyl-3-[(2,3,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 62813246
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986
2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79049368
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
2-methyl-3-(2,3,5-trifluoroanilino)propanoic acid
CID 62810259
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid (CID 79009946) is (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid is CC(C)[C@@H](NC(=O)Nc1cc(F)cc(F)c1F)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is QDIJAGSYLJVFJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-5(2)10(11(18)19)17-12(20)16-8-4-6(13)3-7(14)9(8)15/h3-5,10H,1-2H3,(H,18,19)(H2,16,17,20)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid?
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79009946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).