naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate

C23H26N2O4S — CID 3036622

IUPACnaphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H26N2O4S/c1-17-9-13-21(14-10-17)30(27,28)25-22(8-4-5-15-24)23(26)29-20-12-11-18-6-2-3-7-19(18)16-20/h2-3,6-7,9-14,16,22,25H,4-5,8,15,24H2,1H3/t22-/m0/s1
InChIKeyZQPNYVYPUPHKFE-QFIPXVFZSA-N
MW426.54 g/mol
LogP3.53
Rot. Bonds9

About naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate

naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3036622) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Namenaphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3036622
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namenaphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H26N2O4S/c1-17-9-13-21(14-10-17)30(27,28)25-22(8-4-5-15-24)23(26)29-20-12-11-18-6-2-3-7-19(18)16-20/h2-3,6-7,9-14,16,22,25H,4-5,8,15,24H2,1H3/t22-/m0/s1
InChIKeyZQPNYVYPUPHKFE-QFIPXVFZSA-N
XLogP3.53
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide
CID 4427
N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
CID 11164300
naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate
CID 45157636
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
naphthalen-2-yloxymethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 70347899
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
CID 14082457

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3036622) is naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate is Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is ZQPNYVYPUPHKFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-17-9-13-21(14-10-17)30(27,28)25-22(8-4-5-15-24)23(26)29-20-12-11-18-6-2-3-7-19(18)16-20/h2-3,6-7,9-14,16,22,25H,4-5,8,15,24H2,1H3/t22-/m0/s1.
What are the key properties of naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate?
naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 426.54 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3036622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).