(2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid

C16H19N3O5S — CID 11417217

IUPAC(2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cccc12
InChIInChI=1S/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/t12-/m0/s1
InChIKeyLRBOEWHGZIFPKV-LBPRGKRZSA-N
MW365.41 g/mol
LogP0.51
Rot. Bonds7

About (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 11417217) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid
PubChem CID11417217
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cccc12
InChIInChI=1S/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/t12-/m0/s1
InChIKeyLRBOEWHGZIFPKV-LBPRGKRZSA-N
XLogP0.51
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid (CID 11417217) is (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O)cccc12.
What is the InChIKey of (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is LRBOEWHGZIFPKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 365.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 11417217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).