2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid

C22H36N2O7S — CID 123844541

IUPAC2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C22H36N2O7S/c1-7-15(3)19(21(27)28)23-20(26)17(12-13-18(25)31-22(4,5)6)24-32(29,30)16-10-8-14(2)9-11-16/h8-11,15,17-19,24-25H,7,12-13H2,1-6H3,(H,23,26)(H,27,28)
InChIKeyGHGKRWVNCYRIQF-UHFFFAOYSA-N
MW472.60 g/mol
LogP2.17
Rot. Bonds12

About 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid

2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 123844541) has the molecular formula C22H36N2O7S and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid
PubChem CID123844541
Molecular FormulaC22H36N2O7S
Molecular Weight472.60 g/mol
Exact Mass472.22
IUPAC Name2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C22H36N2O7S/c1-7-15(3)19(21(27)28)23-20(26)17(12-13-18(25)31-22(4,5)6)24-32(29,30)16-10-8-14(2)9-11-16/h8-11,15,17-19,24-25H,7,12-13H2,1-6H3,(H,23,26)(H,27,28)
InChIKeyGHGKRWVNCYRIQF-UHFFFAOYSA-N
XLogP2.17
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-propan-2-ylbutanamide
CID 7730689
(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
CID 131716234
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenylphenyl)pentanamide
CID 126005006
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
CID 126339303
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
2-acetamido-3-methyl-N-(4-methylphenyl)sulfonylpentanamide
CID 72628786
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid (CID 123844541) is 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(O)OC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is GHGKRWVNCYRIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O7S/c1-7-15(3)19(21(27)28)23-20(26)17(12-13-18(25)31-22(4,5)6)24-32(29,30)16-10-8-14(2)9-11-16/h8-11,15,17-19,24-25H,7,12-13H2,1-6H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid?
2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 472.60 g/mol, XLogP of 2.17, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-[(2-methylpropan-2-yl)oxy]pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 123844541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).