(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid

C12H13F3N2O3 — CID 107566862

IUPAC(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-2-3-9(11(18)19)17-12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1
InChIKeyDPZVUJCAYAMBJO-VIFPVBQESA-N
MW290.24 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid

(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid (PubChem CID 107566862) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
PubChem CID107566862
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(F)c(F)c(F)c1)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-2-3-9(11(18)19)17-12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1
InChIKeyDPZVUJCAYAMBJO-VIFPVBQESA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.48
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

4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
(2S)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107567837
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
CID 107564807
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
CID 114254327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid (CID 107566862) is (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cc(F)c(F)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is DPZVUJCAYAMBJO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-3-9(11(18)19)17-12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).