(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

C23H33N3O6S — CID 91207280

IUPAC(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)cccc12
InChIInChI=1S/C23H33N3O6S/c1-23(2,3)32-22(29)26(19(21(27)28)12-6-7-15-24)33(30,31)20-14-9-10-16-17(20)11-8-13-18(16)25(4)5/h8-11,13-14,19H,6-7,12,15,24H2,1-5H3,(H,27,28)/t19-/m0/s1
InChIKeyBJVBNZMJQILNQT-IBGZPJMESA-N
MW479.60 g/mol
LogP3.41
Rot. Bonds9

About (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (PubChem CID 91207280) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
PubChem CID91207280
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)cccc12
InChIInChI=1S/C23H33N3O6S/c1-23(2,3)32-22(29)26(19(21(27)28)12-6-7-15-24)33(30,31)20-14-9-10-16-17(20)11-8-13-18(16)25(4)5/h8-11,13-14,19H,6-7,12,15,24H2,1-5H3,(H,27,28)/t19-/m0/s1
InChIKeyBJVBNZMJQILNQT-IBGZPJMESA-N
XLogP3.41
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
tert-butyl 2-amino-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoate
CID 67601202
6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
CID 21155424
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
2,3-diamino-2-[5-(dimethylamino)naphthalen-1-yl]sulfonylpropanoic acid
CID 67365284
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3744506
(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide
CID 3080921
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid
CID 134231622
(2S)-2-[benzyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 10836847
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanamide
CID 102509107
(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate
CID 598487

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (CID 91207280) is (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is CN(C)c1cccc2c(S(=O)(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)cccc12.
What is the InChIKey of (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The InChIKey is BJVBNZMJQILNQT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-23(2,3)32-22(29)26(19(21(27)28)12-6-7-15-24)33(30,31)20-14-9-10-16-17(20)11-8-13-18(16)25(4)5/h8-11,13-14,19H,6-7,12,15,24H2,1-5H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid has a molecular weight of 479.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 91207280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).