[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C22H25NO4S — CID 76764403

IUPAC[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESC#C[C@H](OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C22H25NO4S/c1-5-21(16(2)3)27-22(24)20(15-18-9-7-6-8-10-18)23-28(25,26)19-13-11-17(4)12-14-19/h1,6-14,16,20-21,23H,15H2,2-4H3/t20-,21-/m0/s1
InChIKeyTYDCKRDOBKSZGA-SFTDATJTSA-N
MW399.51 g/mol
LogP3.09
Rot. Bonds8

About [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 76764403) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID76764403
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESC#C[C@H](OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C22H25NO4S/c1-5-21(16(2)3)27-22(24)20(15-18-9-7-6-8-10-18)23-28(25,26)19-13-11-17(4)12-14-19/h1,6-14,16,20-21,23H,15H2,2-4H3/t20-,21-/m0/s1
InChIKeyTYDCKRDOBKSZGA-SFTDATJTSA-N
XLogP3.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11729629
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
methyl 3-phenyl-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoate
CID 110504250
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 76764403) is [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is C#C[C@H](OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is TYDCKRDOBKSZGA-SFTDATJTSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-5-21(16(2)3)27-22(24)20(15-18-9-7-6-8-10-18)23-28(25,26)19-13-11-17(4)12-14-19/h1,6-14,16,20-21,23H,15H2,2-4H3/t20-,21-/m0/s1.
What are the key properties of [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 399.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 76764403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).