propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate

C23H27N3O6S — CID 139808553

IUPACpropan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate
SMILESCC(C)OC(=O)[C@H](CNC(=O)CCCOc1ccc(C#N)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O6S/c1-17(2)32-23(28)21(26-33(29,30)20-7-4-3-5-8-20)16-25-22(27)9-6-14-31-19-12-10-18(15-24)11-13-19/h3-5,7-8,10-13,17,21,26H,6,9,14,16H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyVCCYLGZVELQLAX-NRFANRHFSA-N
MW473.55 g/mol
LogP2.13
Rot. Bonds12

About propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate

propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate (PubChem CID 139808553) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate
PubChem CID139808553
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Namepropan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate
SMILESCC(C)OC(=O)[C@H](CNC(=O)CCCOc1ccc(C#N)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27N3O6S/c1-17(2)32-23(28)21(26-33(29,30)20-7-4-3-5-8-20)16-25-22(27)9-6-14-31-19-12-10-18(15-24)11-13-19/h3-5,7-8,10-13,17,21,26H,6,9,14,16H2,1-2H3,(H,25,27)/t21-/m0/s1
InChIKeyVCCYLGZVELQLAX-NRFANRHFSA-N
XLogP2.13
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate with MolForge

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Related Compounds

2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369654
N-[2-(methylamino)propyl]-4-phenoxybutanamide
CID 120827212
ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
CID 54129813
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
2-(4-cyanophenoxy)-N-(2-phenylpropyl)acetamide
CID 16540648
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
4-(4-bromophenoxy)-N-[(2R)-2-phenylpropyl]butanamide
CID 9302251
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 57324101
3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid
CID 119236840
methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369650

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate (CID 139808553) is propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate is CC(C)OC(=O)[C@H](CNC(=O)CCCOc1ccc(C#N)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate?
The InChIKey is VCCYLGZVELQLAX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-17(2)32-23(28)21(26-33(29,30)20-7-4-3-5-8-20)16-25-22(27)9-6-14-31-19-12-10-18(15-24)11-13-19/h3-5,7-8,10-13,17,21,26H,6,9,14,16H2,1-2H3,(H,25,27)/t21-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate?
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate has a molecular weight of 473.55 g/mol, XLogP of 2.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate is sourced from PubChem (CID 139808553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).