(2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid

C25H33N5O6S — CID 10839976

IUPAC(2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)cc1
InChIInChI=1S/C25H33N5O6S/c1-17(2)18-9-11-20(12-10-18)37(34,35)30-22(25(32)33)16-28-24(31)21-15-19(36-29-21)7-3-5-13-26-23-8-4-6-14-27-23/h4,6,8-12,14,17,19,22,30H,3,5,7,13,15-16H2,1-2H3,(H,26,27)(H,28,31)(H,32,33)/t19?,22-/m0/s1
InChIKeyHGURBFCYYSMPRT-BPARTEKVSA-N
MW531.64 g/mol
LogP2.48
Rot. Bonds14

About (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid

(2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (PubChem CID 10839976) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
PubChem CID10839976
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name(2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILESCC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)cc1
InChIInChI=1S/C25H33N5O6S/c1-17(2)18-9-11-20(12-10-18)37(34,35)30-22(25(32)33)16-28-24(31)21-15-19(36-29-21)7-3-5-13-26-23-8-4-6-14-27-23/h4,6,8-12,14,17,19,22,30H,3,5,7,13,15-16H2,1-2H3,(H,26,27)(H,28,31)(H,32,33)/t19?,22-/m0/s1
InChIKeyHGURBFCYYSMPRT-BPARTEKVSA-N
XLogP2.48
TPSA159.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (CID 10839976) is (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is CC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
The InChIKey is HGURBFCYYSMPRT-BPARTEKVSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-17(2)18-9-11-20(12-10-18)37(34,35)30-22(25(32)33)16-28-24(31)21-15-19(36-29-21)7-3-5-13-26-23-8-4-6-14-27-23/h4,6,8-12,14,17,19,22,30H,3,5,7,13,15-16H2,1-2H3,(H,26,27)(H,28,31)(H,32,33)/t19?,22-/m0/s1.
What are the key properties of (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?
(2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid has a molecular weight of 531.64 g/mol, XLogP of 2.48, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10839976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).