[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate

C20H28F3N3O4 — CID 174733609

IUPAC[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O4/c1-12(2)10-16(17(28)24-11-19(4,5)30-13(3)27)26-18(29)25-15-8-6-14(7-9-15)20(21,22)23/h6-9,12,16H,10-11H2,1-5H3,(H,24,28)(H2,25,26,29)/t16-/m0/s1
InChIKeyBDZGRJZWCOWEJD-INIZCTEOSA-N
MW431.46 g/mol
LogP3.70
Rot. Bonds8

About [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate

[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate (PubChem CID 174733609) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
PubChem CID174733609
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O4/c1-12(2)10-16(17(28)24-11-19(4,5)30-13(3)27)26-18(29)25-15-8-6-14(7-9-15)20(21,22)23/h6-9,12,16H,10-11H2,1-5H3,(H,24,28)(H2,25,26,29)/t16-/m0/s1
InChIKeyBDZGRJZWCOWEJD-INIZCTEOSA-N
XLogP3.70
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate with MolForge

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Related Compounds

[2-methyl-1-[[4-methyl-2-[(4-methylsulfinylphenyl)carbamoylamino]pentanoyl]amino]propan-2-yl] acetate
CID 174733889
tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 78098380
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
2-methyl-2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoic acid
CID 78098301
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
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]-propylamino]acetic acid
CID 123182270

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate (CID 174733609) is [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate is CC(=O)OC(C)(C)CNC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
The InChIKey is BDZGRJZWCOWEJD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-12(2)10-16(17(28)24-11-19(4,5)30-13(3)27)26-18(29)25-15-8-6-14(7-9-15)20(21,22)23/h6-9,12,16H,10-11H2,1-5H3,(H,24,28)(H2,25,26,29)/t16-/m0/s1.
What are the key properties of [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate?
[2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate has a molecular weight of 431.46 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propan-2-yl] acetate is sourced from PubChem (CID 174733609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).