S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid

C26H28F3N3O4S — CID 20662292

IUPACS-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
SMILESNCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2S.C2HF3O2/c25-14-6-11-22(27-23(28)21(26)15-17-7-2-1-3-8-17)24(29)30-20-13-12-18-9-4-5-10-19(18)16-20;3-2(4,5)1(6)7/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25-26H2,(H,27,28);(H,6,7)/t21-,22-;/m0./s1
InChIKeyDTUBYESJUMKMND-VROPFNGYSA-N
MW535.59 g/mol
LogP3.89
Rot. Bonds9

About S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid

S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid (PubChem CID 20662292) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameS-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
PubChem CID20662292
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC NameS-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
SMILESNCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2S.C2HF3O2/c25-14-6-11-22(27-23(28)21(26)15-17-7-2-1-3-8-17)24(29)30-20-13-12-18-9-4-5-10-19(18)16-20;3-2(4,5)1(6)7/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25-26H2,(H,27,28);(H,6,7)/t21-,22-;/m0./s1
InChIKeyDTUBYESJUMKMND-VROPFNGYSA-N
XLogP3.89
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 20662291
S-(1H-benzimidazol-2-yl) (2S)-5-amino-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
CID 20662183
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
(2S)-2-amino-N-[(3S)-5,8-diamino-2-methyl-4-oxooctan-3-yl]-3-phenylpropanamide;dihydrochloride
CID 67941864
S-(2-ethylphenyl) (2S)-5-amino-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanethioate
CID 20662164
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175731663
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 86298435
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145457194
N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 145185953

Frequently Asked Questions

What is the IUPAC name of S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?
The IUPAC name of S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid (CID 20662292) is S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid is NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Sc1ccc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?
The InChIKey is DTUBYESJUMKMND-VROPFNGYSA-N. The full InChI is InChI=1S/C24H27N3O2S.C2HF3O2/c25-14-6-11-22(27-23(28)21(26)15-17-7-2-1-3-8-17)24(29)30-20-13-12-18-9-4-5-10-19(18)16-20;3-2(4,5)1(6)7/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25-26H2,(H,27,28);(H,6,7)/t21-,22-;/m0./s1.
What are the key properties of S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid?
S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid has a molecular weight of 535.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20662292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).