tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate

C22H33NO6S2 — CID 56985616

IUPACtert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)(C)SCCCO)cc1
InChIInChI=1S/C22H33NO6S2/c1-7-8-15-28-17-10-12-18(13-11-17)31(26,27)23-19(20(25)29-21(2,3)4)22(5,6)30-16-9-14-24/h10-13,19,23-24H,9,14-16H2,1-6H3/t19-/m0/s1
InChIKeyBZMHUVHNTFSPMF-IBGZPJMESA-N
MW471.64 g/mol
LogP2.97
Rot. Bonds11

About tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate

tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate (PubChem CID 56985616) has the molecular formula C22H33NO6S2 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
PubChem CID56985616
Molecular FormulaC22H33NO6S2
Molecular Weight471.64 g/mol
Exact Mass471.17
IUPAC Nametert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)(C)SCCCO)cc1
InChIInChI=1S/C22H33NO6S2/c1-7-8-15-28-17-10-12-18(13-11-17)31(26,27)23-19(20(25)29-21(2,3)4)22(5,6)30-16-9-14-24/h10-13,19,23-24H,9,14-16H2,1-6H3/t19-/m0/s1
InChIKeyBZMHUVHNTFSPMF-IBGZPJMESA-N
XLogP2.97
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate (CID 56985616) is tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate is CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)(C)SCCCO)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
The InChIKey is BZMHUVHNTFSPMF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33NO6S2/c1-7-8-15-28-17-10-12-18(13-11-17)31(26,27)23-19(20(25)29-21(2,3)4)22(5,6)30-16-9-14-24/h10-13,19,23-24H,9,14-16H2,1-6H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate?
tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate has a molecular weight of 471.64 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(3-hydroxypropylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 56985616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).