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

C24H29NO4S — CID 11729629

IUPAC[(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESC#C[C@H](CCCCC)OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H29NO4S/c1-4-6-8-13-21(5-2)29-24(26)23(18-20-11-9-7-10-12-20)25-30(27,28)22-16-14-19(3)15-17-22/h2,7,9-12,14-17,21,23,25H,4,6,8,13,18H2,1,3H3/t21-,23+/m1/s1
InChIKeyKJNNVRYMRHYXEB-GGAORHGYSA-N
MW427.57 g/mol
LogP4.01
Rot. Bonds11

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

[(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 11729629) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID11729629
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name[(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESC#C[C@H](CCCCC)OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H29NO4S/c1-4-6-8-13-21(5-2)29-24(26)23(18-20-11-9-7-10-12-20)25-30(27,28)22-16-14-19(3)15-17-22/h2,7,9-12,14-17,21,23,25H,4,6,8,13,18H2,1,3H3/t21-,23+/m1/s1
InChIKeyKJNNVRYMRHYXEB-GGAORHGYSA-N
XLogP4.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4-methylpent-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 76764403
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120

Frequently Asked Questions

What is the IUPAC name of [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 11729629) is [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is C#C[C@H](CCCCC)OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is KJNNVRYMRHYXEB-GGAORHGYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-4-6-8-13-21(5-2)29-24(26)23(18-20-11-9-7-10-12-20)25-30(27,28)22-16-14-19(3)15-17-22/h2,7,9-12,14-17,21,23,25H,4,6,8,13,18H2,1,3H3/t21-,23+/m1/s1.
What are the key properties of [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
[(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 427.57 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oct-1-yn-3-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11729629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).