[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate

C25H34N2O6S — CID 41135456

IUPAC[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C25H34N2O6S/c1-15-4-5-21(6-16(15)2)34(31,32)27-13-22(28)26-14-23(29)33-17(3)24(30)25-10-18-7-19(11-25)9-20(8-18)12-25/h4-6,17-20,27H,7-14H2,1-3H3,(H,26,28)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyAKINXLZHYINVCN-SELVFMLMSA-N
MW490.62 g/mol
LogP2.42
Rot. Bonds9

About [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate

[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 41135456) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID41135456
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C25H34N2O6S/c1-15-4-5-21(6-16(15)2)34(31,32)27-13-22(28)26-14-23(29)33-17(3)24(30)25-10-18-7-19(11-25)9-20(8-18)12-25/h4-6,17-20,27H,7-14H2,1-3H3,(H,26,28)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyAKINXLZHYINVCN-SELVFMLMSA-N
XLogP2.42
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate with MolForge

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Related Compounds

propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
N-(1-adamantyl)-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 4009443
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 8643953
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234535
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331010
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908713
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 11908714
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 99845016
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
1-(1-adamantyl)-2-(3,4-dimethylphenyl)sulfonylethanone
CID 136535958
[(1R)-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061289

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate (CID 41135456) is [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is AKINXLZHYINVCN-SELVFMLMSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-15-4-5-21(6-16(15)2)34(31,32)27-13-22(28)26-14-23(29)33-17(3)24(30)25-10-18-7-19(11-25)9-20(8-18)12-25/h4-6,17-20,27H,7-14H2,1-3H3,(H,26,28)/t17-,18?,19?,20?,25?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate?
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 490.62 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 41135456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).