(3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C23H30F3N3O5S — CID 20662188

IUPAC(3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3S.C2HF3O2/c1-14-8-9-16(12-15(14)2)27-21(26)19(7-3-4-10-22)24-20(25)18(23)13-17-6-5-11-28-17;3-2(4,5)1(6)7/h5-6,8-9,11-12,18-19H,3-4,7,10,13,22-23H2,1-2H3,(H,24,25);(H,6,7)/t18-,19-;/m0./s1
InChIKeyAKXJDUIHQOEXSJ-HLRBRJAUSA-N
MW517.57 g/mol
LogP3.09
Rot. Bonds10

About (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

(3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 20662188) has the molecular formula C23H30F3N3O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
PubChem CID20662188
Molecular FormulaC23H30F3N3O5S
Molecular Weight517.57 g/mol
Exact Mass517.19
IUPAC Name(3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3S.C2HF3O2/c1-14-8-9-16(12-15(14)2)27-21(26)19(7-3-4-10-22)24-20(25)18(23)13-17-6-5-11-28-17;3-2(4,5)1(6)7/h5-6,8-9,11-12,18-19H,3-4,7,10,13,22-23H2,1-2H3,(H,24,25);(H,6,7)/t18-,19-;/m0./s1
InChIKeyAKXJDUIHQOEXSJ-HLRBRJAUSA-N
XLogP3.09
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 20662188) is (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is Cc1ccc(OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is AKXJDUIHQOEXSJ-HLRBRJAUSA-N. The full InChI is InChI=1S/C21H29N3O3S.C2HF3O2/c1-14-8-9-16(12-15(14)2)27-21(26)19(7-3-4-10-22)24-20(25)18(23)13-17-6-5-11-28-17;3-2(4,5)1(6)7/h5-6,8-9,11-12,18-19H,3-4,7,10,13,22-23H2,1-2H3,(H,24,25);(H,6,7)/t18-,19-;/m0./s1.
What are the key properties of (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
(3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 517.57 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20662188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).