(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid

C16H26N2O4S — CID 126806676

IUPAC(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C16H26N2O4S/c1-3-12(2)13-7-9-14(10-8-13)23(21,22)18-15(16(19)20)6-4-5-11-17/h7-10,12,15,18H,3-6,11,17H2,1-2H3,(H,19,20)/t12?,15-/m0/s1
InChIKeyYGQINUMOGWAVGX-CVRLYYSRSA-N
MW342.46 g/mol
LogP2.06
Rot. Bonds10

About (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid

(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid (PubChem CID 126806676) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
PubChem CID126806676
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C16H26N2O4S/c1-3-12(2)13-7-9-14(10-8-13)23(21,22)18-15(16(19)20)6-4-5-11-17/h7-10,12,15,18H,3-6,11,17H2,1-2H3,(H,19,20)/t12?,15-/m0/s1
InChIKeyYGQINUMOGWAVGX-CVRLYYSRSA-N
XLogP2.06
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
CID 69227886
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
N-[(2R)-1-aminopropan-2-yl]-4-butan-2-ylbenzenesulfonamide
CID 104873238
dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate
CID 95155386
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
2-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 71945727
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide
CID 4427
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
CID 122070000
N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
CID 11164300
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid (CID 126806676) is (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid is CCC(C)c1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is YGQINUMOGWAVGX-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-3-12(2)13-7-9-14(10-8-13)23(21,22)18-15(16(19)20)6-4-5-11-17/h7-10,12,15,18H,3-6,11,17H2,1-2H3,(H,19,20)/t12?,15-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid?
(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 342.46 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 126806676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).