methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate

C23H28N2O4S3 — CID 90746157

IUPACmethyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
SMILESCCCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](C)C(=O)OC)cc2s1
InChIInChI=1S/C23H28N2O4S3/c1-4-5-9-14-30-23-24-20-13-12-19(15-21(20)31-23)32(27,28)25(17(2)22(26)29-3)16-18-10-7-6-8-11-18/h6-8,10-13,15,17H,4-5,9,14,16H2,1-3H3/t17-/m1/s1
InChIKeyGTOGTOMYQSSYCX-QGZVFWFLSA-N
MW492.69 g/mol
LogP5.33
Rot. Bonds11

About methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate

methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate (PubChem CID 90746157) has the molecular formula C23H28N2O4S3 and a molecular weight of 492.69 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
PubChem CID90746157
Molecular FormulaC23H28N2O4S3
Molecular Weight492.69 g/mol
Exact Mass492.12
IUPAC Namemethyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
SMILESCCCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](C)C(=O)OC)cc2s1
InChIInChI=1S/C23H28N2O4S3/c1-4-5-9-14-30-23-24-20-13-12-19(15-21(20)31-23)32(27,28)25(17(2)22(26)29-3)16-18-10-7-6-8-11-18/h6-8,10-13,15,17H,4-5,9,14,16H2,1-3H3/t17-/m1/s1
InChIKeyGTOGTOMYQSSYCX-QGZVFWFLSA-N
XLogP5.33
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide
CID 70023771
ethyl 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]amino]acetate
CID 20577809
N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 141031818
2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide
CID 18551635
2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
CID 18551658
methyl (2R)-2-[benzyl-[(2-propylsulfanyl-1,3-benzoxazol-6-yl)sulfonyl]amino]-3-methylbutanoate
CID 91082789
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
CID 71905541
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
CID 87887951
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
CID 20577791
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate (CID 90746157) is methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate is CCCCCSc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](C)C(=O)OC)cc2s1.
What is the InChIKey of methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate?
The InChIKey is GTOGTOMYQSSYCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N2O4S3/c1-4-5-9-14-30-23-24-20-13-12-19(15-21(20)31-23)32(27,28)25(17(2)22(26)29-3)16-18-10-7-6-8-11-18/h6-8,10-13,15,17H,4-5,9,14,16H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate?
methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate has a molecular weight of 492.69 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate is sourced from PubChem (CID 90746157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).