(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

C29H29N3O8S2 — CID 51049508

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)C(=O)O)cc1
InChIInChI=1S/C29H29N3O8S2/c1-19(33)30-21-12-16-23(17-13-21)41(36,37)31-26(29(34)35)18-20-10-14-22(15-11-20)40-42(38,39)28-9-5-6-24-25(28)7-4-8-27(24)32(2)3/h4-17,26,31H,18H2,1-3H3,(H,30,33)(H,34,35)/t26-/m0/s1
InChIKeyHKTYWHRZEGXFIM-SANMLTNESA-N
MW611.70 g/mol
LogP3.61
Rot. Bonds11

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (PubChem CID 51049508) has the molecular formula C29H29N3O8S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
PubChem CID51049508
Molecular FormulaC29H29N3O8S2
Molecular Weight611.70 g/mol
Exact Mass611.14
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)C(=O)O)cc1
InChIInChI=1S/C29H29N3O8S2/c1-19(33)30-21-12-16-23(17-13-21)41(36,37)31-26(29(34)35)18-20-10-14-22(15-11-20)40-42(38,39)28-9-5-6-24-25(28)7-4-8-27(24)32(2)3/h4-17,26,31H,18H2,1-3H3,(H,30,33)(H,34,35)/t26-/m0/s1
InChIKeyHKTYWHRZEGXFIM-SANMLTNESA-N
XLogP3.61
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
CID 57339772
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
CID 3827036
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (CID 51049508) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The InChIKey is HKTYWHRZEGXFIM-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N3O8S2/c1-19(33)30-21-12-16-23(17-13-21)41(36,37)31-26(29(34)35)18-20-10-14-22(15-11-20)40-42(38,39)28-9-5-6-24-25(28)7-4-8-27(24)32(2)3/h4-17,26,31H,18H2,1-3H3,(H,30,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid has a molecular weight of 611.70 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 51049508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).