2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid

C22H32F3N3O4 — CID 118093227

IUPAC2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H32F3N3O4/c1-13(2)11-16(17(29)28-21(6,18(30)31)12-20(3,4)5)27-19(32)26-15-9-7-14(8-10-15)22(23,24)25/h7-10,13,16H,11-12H2,1-6H3,(H,28,29)(H,30,31)(H2,26,27,32)/t16-,21?/m0/s1
InChIKeyNDLRXSLEPSTCGB-BJQOMGFOSA-N
MW459.51 g/mol
LogP4.64
Rot. Bonds8

About 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid

2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid (PubChem CID 118093227) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
PubChem CID118093227
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H32F3N3O4/c1-13(2)11-16(17(29)28-21(6,18(30)31)12-20(3,4)5)27-19(32)26-15-9-7-14(8-10-15)22(23,24)25/h7-10,13,16H,11-12H2,1-6H3,(H,28,29)(H,30,31)(H2,26,27,32)/t16-,21?/m0/s1
InChIKeyNDLRXSLEPSTCGB-BJQOMGFOSA-N
XLogP4.64
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid with MolForge

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Related Compounds

2-methyl-2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoic acid
CID 78098301
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733609
(4S)-6-methyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]carbamoylamino]heptane-1-sulfonic acid
CID 158849703
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid?
The IUPAC name of 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid (CID 118093227) is 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NC(C)(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid?
The InChIKey is NDLRXSLEPSTCGB-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H32F3N3O4/c1-13(2)11-16(17(29)28-21(6,18(30)31)12-20(3,4)5)27-19(32)26-15-9-7-14(8-10-15)22(23,24)25/h7-10,13,16H,11-12H2,1-6H3,(H,28,29)(H,30,31)(H2,26,27,32)/t16-,21?/m0/s1.
What are the key properties of 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid?
2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid has a molecular weight of 459.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 118093227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).