(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid

C17H26F3N3O3S — CID 18655306

IUPAC(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](NC[C@@H](N)CS)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3OS.C2HF3O2/c1-2-6-14(17-10-13(16)11-20)15(19)18-9-12-7-4-3-5-8-12;3-2(4,5)1(6)7/h3-5,7-8,13-14,17,20H,2,6,9-11,16H2,1H3,(H,18,19);(H,6,7)/t13-,14+;/m1./s1
InChIKeyGMDTZIPLKYDEEP-DFQHDRSWSA-N
MW409.47 g/mol
LogP1.95
Rot. Bonds9

About (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 18655306) has the molecular formula C17H26F3N3O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID18655306
Molecular FormulaC17H26F3N3O3S
Molecular Weight409.47 g/mol
Exact Mass409.16
IUPAC Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](NC[C@@H](N)CS)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3OS.C2HF3O2/c1-2-6-14(17-10-13(16)11-20)15(19)18-9-12-7-4-3-5-8-12;3-2(4,5)1(6)7/h3-5,7-8,13-14,17,20H,2,6,9-11,16H2,1H3,(H,18,19);(H,6,7)/t13-,14+;/m1./s1
InChIKeyGMDTZIPLKYDEEP-DFQHDRSWSA-N
XLogP1.95
TPSA104.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-amino-N-benzyl-2-hydroxypentanamide;2,2,2-trifluoroacetic acid
CID 131737762
2-amino-N-benzylpentanamide
CID 11020044
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
N-benzyl-2-hydroxypentanamide
CID 141058656
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
N-benzyl-2-hydroxypentanamide;ethane
CID 168939873
1-N,1-N,3-N,3-N-tetrabenzyl-2-propylpropane-1,1,3,3-tetracarboxamide
CID 3942749
(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid
CID 139673452
[3-amino-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl] 2,2,2-trifluoroacetate
CID 174760145
N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259
(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133124949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid (CID 18655306) is (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid is CCC[C@H](NC[C@@H](N)CS)C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GMDTZIPLKYDEEP-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H25N3OS.C2HF3O2/c1-2-6-14(17-10-13(16)11-20)15(19)18-9-12-7-4-3-5-8-12;3-2(4,5)1(6)7/h3-5,7-8,13-14,17,20H,2,6,9-11,16H2,1H3,(H,18,19);(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.47 g/mol, XLogP of 1.95, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18655306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).