(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid

C23H32F3N3O4S — CID 70294423

IUPAC(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OC[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2S.C2HF3O2/c1-15-8-9-18(12-16(15)2)26-14-17(6-3-4-10-22)24-21(25)20(23)13-19-7-5-11-27-19;3-2(4,5)1(6)7/h5,7-9,11-12,17,20H,3-4,6,10,13-14,22-23H2,1-2H3,(H,24,25);(H,6,7)/t17-,20-;/m0./s1
InChIKeyIYIAXRQPVVOUQA-ZHXLSBKVSA-N
MW503.59 g/mol
LogP3.56
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 70294423) has the molecular formula C23H32F3N3O4S and a molecular weight of 503.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID70294423
Molecular FormulaC23H32F3N3O4S
Molecular Weight503.59 g/mol
Exact Mass503.21
IUPAC Name(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(OC[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O2S.C2HF3O2/c1-15-8-9-18(12-16(15)2)26-14-17(6-3-4-10-22)24-21(25)20(23)13-19-7-5-11-27-19;3-2(4,5)1(6)7/h5,7-9,11-12,17,20H,3-4,6,10,13-14,22-23H2,1-2H3,(H,24,25);(H,6,7)/t17-,20-;/m0./s1
InChIKeyIYIAXRQPVVOUQA-ZHXLSBKVSA-N
XLogP3.56
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid (CID 70294423) is (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid is Cc1ccc(OC[C@H](CCCCN)NC(=O)[C@@H](N)Cc2cccs2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is IYIAXRQPVVOUQA-ZHXLSBKVSA-N. The full InChI is InChI=1S/C21H31N3O2S.C2HF3O2/c1-15-8-9-18(12-16(15)2)26-14-17(6-3-4-10-22)24-21(25)20(23)13-19-7-5-11-27-19;3-2(4,5)1(6)7/h5,7-9,11-12,17,20H,3-4,6,10,13-14,22-23H2,1-2H3,(H,24,25);(H,6,7)/t17-,20-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.59 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-6-amino-1-(3,4-dimethylphenoxy)hexan-2-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70294423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).