[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate

C26H29NO6S — CID 131719947

IUPAC[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29NO6S/c1-18-9-13-22(14-10-18)34(30,31)32-17-24(28)23(27-25(29)33-26(2,3)4)16-19-11-12-20-7-5-6-8-21(20)15-19/h5-15,23H,16-17H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyRIHPYIFKHYMDLA-QHCPKHFHSA-N
MW483.59 g/mol
LogP4.56
Rot. Bonds8

About [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate (PubChem CID 131719947) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
PubChem CID131719947
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H29NO6S/c1-18-9-13-22(14-10-18)34(30,31)32-17-24(28)23(27-25(29)33-26(2,3)4)16-19-11-12-20-7-5-6-8-21(20)15-19/h5-15,23H,16-17H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyRIHPYIFKHYMDLA-QHCPKHFHSA-N
XLogP4.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate (CID 131719947) is [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate?
The InChIKey is RIHPYIFKHYMDLA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-18-9-13-22(14-10-18)34(30,31)32-17-24(28)23(27-25(29)33-26(2,3)4)16-19-11-12-20-7-5-6-8-21(20)15-19/h5-15,23H,16-17H2,1-4H3,(H,27,29)/t23-/m0/s1.
What are the key properties of [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate?
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate has a molecular weight of 483.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-2-oxobutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 131719947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).