(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

C27H33F3N4O6 — CID 69321109

IUPAC(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C27H33F3N4O6/c1-15-6-7-17(16(2)10-15)12-31-13-21(24(37)38)33-22(35)14-32-23(36)19-11-18(27(28,29)30)8-9-20(19)34-25(39)40-26(3,4)5/h6-11,21,31H,12-14H2,1-5H3,(H,32,36)(H,33,35)(H,34,39)(H,37,38)/t21-/m0/s1
InChIKeyZRRNUWSLESPBOO-NRFANRHFSA-N
MW566.58 g/mol
LogP3.76
Rot. Bonds10

About (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid

(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 69321109) has the molecular formula C27H33F3N4O6 and a molecular weight of 566.58 g/mol. Its IUPAC name is (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID69321109
Molecular FormulaC27H33F3N4O6
Molecular Weight566.58 g/mol
Exact Mass566.24
IUPAC Name(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C27H33F3N4O6/c1-15-6-7-17(16(2)10-15)12-31-13-21(24(37)38)33-22(35)14-32-23(36)19-11-18(27(28,29)30)8-9-20(19)34-25(39)40-26(3,4)5/h6-11,21,31H,12-14H2,1-5H3,(H,32,36)(H,33,35)(H,34,39)(H,37,38)/t21-/m0/s1
InChIKeyZRRNUWSLESPBOO-NRFANRHFSA-N
XLogP3.76
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-[[(2S)-1-(tert-butylamino)-4-[(2,4-dimethylphenyl)methyl-methylamino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 69318832
N-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10231479
N-[2-[[(2S)-1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
CID 23405933
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide
CID 10165625
2-amino-N-[2-[[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22268824
2-amino-N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-3-propylhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10208946
tert-butyl N-[2-[[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 18426225
N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268826
2-amino-N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-(ethylamino)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 69318828
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074
N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(2-methylpropylamino)-5-(trifluoromethyl)benzamide
CID 22268720
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid (CID 69321109) is (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is ZRRNUWSLESPBOO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33F3N4O6/c1-15-6-7-17(16(2)10-15)12-31-13-21(24(37)38)33-22(35)14-32-23(36)19-11-18(27(28,29)30)8-9-20(19)34-25(39)40-26(3,4)5/h6-11,21,31H,12-14H2,1-5H3,(H,32,36)(H,33,35)(H,34,39)(H,37,38)/t21-/m0/s1.
What are the key properties of (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid?
(2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 566.58 g/mol, XLogP of 3.76, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2,4-dimethylphenyl)methylamino]-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 69321109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).