2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid

C19H26F3N3O4 — CID 123182270

IUPAC2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(CC(C)C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N3O4/c1-4-9-25(11-16(26)27)17(28)15(10-12(2)3)24-18(29)23-14-7-5-13(6-8-14)19(20,21)22/h5-8,12,15H,4,9-11H2,1-3H3,(H,26,27)(H2,23,24,29)
InChIKeyIATUNCAJUFMSNB-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.56
Rot. Bonds9

About 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid

2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid (PubChem CID 123182270) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
PubChem CID123182270
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C(CC(C)C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N3O4/c1-4-9-25(11-16(26)27)17(28)15(10-12(2)3)24-18(29)23-14-7-5-13(6-8-14)19(20,21)22/h5-8,12,15H,4,9-11H2,1-3H3,(H,26,27)(H2,23,24,29)
InChIKeyIATUNCAJUFMSNB-UHFFFAOYSA-N
XLogP3.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid with MolForge

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Related Compounds

2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
CID 123305118
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
2-methyl-2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoic acid
CID 78098301
2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 118096987
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
2,4,4-trimethyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 118093227
(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-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733609
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid (CID 123182270) is 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C(CC(C)C)NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid?
The InChIKey is IATUNCAJUFMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-4-9-25(11-16(26)27)17(28)15(10-12(2)3)24-18(29)23-14-7-5-13(6-8-14)19(20,21)22/h5-8,12,15H,4,9-11H2,1-3H3,(H,26,27)(H2,23,24,29).
What are the key properties of 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid?
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid has a molecular weight of 417.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid is sourced from PubChem (CID 123182270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).