methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate

C19H27N3O4S — CID 142152400

IUPACmethyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C19H27N3O4S/c1-22(2)17-11-6-9-15-14(17)8-7-12-18(15)27(24,25)21-16(19(23)26-3)10-4-5-13-20/h6-9,11-12,16,21H,4-5,10,13,20H2,1-3H3/t16-/m0/s1
InChIKeyDERDVXKUCQOHAM-INIZCTEOSA-N
MW393.51 g/mol
LogP1.85
Rot. Bonds9

About methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate

methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate (PubChem CID 142152400) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
PubChem CID142152400
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Namemethyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C19H27N3O4S/c1-22(2)17-11-6-9-15-14(17)8-7-12-18(15)27(24,25)21-16(19(23)26-3)10-4-5-13-20/h6-9,11-12,16,21H,4-5,10,13,20H2,1-3H3/t16-/m0/s1
InChIKeyDERDVXKUCQOHAM-INIZCTEOSA-N
XLogP1.85
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
(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
(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide
CID 3080921
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
CID 21155424
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl (2S)-3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-2-methylpropanoate
CID 100613997
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 90685600
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
CID 54418264
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3744506

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate (CID 142152400) is methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate is COC(=O)[C@H](CCCCN)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate?
The InChIKey is DERDVXKUCQOHAM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-22(2)17-11-6-9-15-14(17)8-7-12-18(15)27(24,25)21-16(19(23)26-3)10-4-5-13-20/h6-9,11-12,16,21H,4-5,10,13,20H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate?
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate has a molecular weight of 393.51 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate is sourced from PubChem (CID 142152400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).