(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

C21H32F3N3O7S — CID 122185690

IUPAC(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1
InChIKeyFXZWPUZPHVPALL-LMOVPXPDSA-N
MW527.56 g/mol
LogP2.44
Rot. Bonds13

About (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 122185690) has the molecular formula C21H32F3N3O7S and a molecular weight of 527.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID122185690
Molecular FormulaC21H32F3N3O7S
Molecular Weight527.56 g/mol
Exact Mass527.19
IUPAC Name(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1
InChIKeyFXZWPUZPHVPALL-LMOVPXPDSA-N
XLogP2.44
TPSA167.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
CID 122185774
(2S)-2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 122185695
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 122185778
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[[4-(diethylsulfamoyl)benzoyl]amino]-4-methoxybutanoic acid
CID 120702262
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 122185690) is (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FXZWPUZPHVPALL-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H31N3O5S.C2HF3O2/c1-3-13-22(14-4-2)28(26,27)16-10-8-15(9-11-16)18(23)21-17(19(24)25)7-5-6-12-20;3-2(4,5)1(6)7/h8-11,17H,3-7,12-14,20H2,1-2H3,(H,21,23)(H,24,25);(H,6,7)/t17-;/m0./s1.
What are the key properties of (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 527.56 g/mol, XLogP of 2.44, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122185690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).