(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid

C14H17F3N2O3 — CID 71569670

IUPAC(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-8(2)7-11(12(20)21)19-13(22)18-10-5-3-9(4-6-10)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
InChIKeyQADYTDLRKATOOL-NSHDSACASA-N
MW318.30 g/mol
LogP3.33
Rot. Bonds5

About (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid

(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 71569670) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID71569670
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H17F3N2O3/c1-8(2)7-11(12(20)21)19-13(22)18-10-5-3-9(4-6-10)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1
InChIKeyQADYTDLRKATOOL-NSHDSACASA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
2-methyl-2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoic acid
CID 78098301
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 118093227
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid
CID 158849703
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733609

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid (CID 71569670) is (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is QADYTDLRKATOOL-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8(2)7-11(12(20)21)19-13(22)18-10-5-3-9(4-6-10)14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 318.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 71569670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).