methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate

C20H28N4O6S — CID 138632600

IUPACmethyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)CN)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28N4O6S/c1-30-20(27)16(12-22-17(25)11-21)23-19(26)18-13-7-9-14(10-8-13)24(18)31(28,29)15-5-3-2-4-6-15/h2-6,13-14,16,18H,7-12,21H2,1H3,(H,22,25)(H,23,26)/t13?,14?,16-,18?/m1/s1
InChIKeyLOWHHFFVVFAWAK-PWSPWJLVSA-N
MW452.53 g/mol
LogP-0.65
Rot. Bonds8

About methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate

methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate (PubChem CID 138632600) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
PubChem CID138632600
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Namemethyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)CN)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28N4O6S/c1-30-20(27)16(12-22-17(25)11-21)23-19(26)18-13-7-9-14(10-8-13)24(18)31(28,29)15-5-3-2-4-6-15/h2-6,13-14,16,18H,7-12,21H2,1H3,(H,22,25)(H,23,26)/t13?,14?,16-,18?/m1/s1
InChIKeyLOWHHFFVVFAWAK-PWSPWJLVSA-N
XLogP-0.65
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-3-[4-(dimethylcarbamoylamino)phenyl]propanoic acid
CID 10208616
3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
CID 10281949
methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate
CID 86602001
benzyl 3-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 58724403
2-(benzenesulfonyl)-N-[1-[[2-[[3-[[1-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dihydroimidazol-2-yl]amino]benzoyl]amino]acetyl]amino]propan-2-yl]-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 131977616
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
(1S,3R)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89372918
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 59903361

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate (CID 138632600) is methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate is COC(=O)[C@@H](CNC(=O)CN)NC(=O)C1C2CCC(CC2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
The InChIKey is LOWHHFFVVFAWAK-PWSPWJLVSA-N. The full InChI is InChI=1S/C20H28N4O6S/c1-30-20(27)16(12-22-17(25)11-21)23-19(26)18-13-7-9-14(10-8-13)24(18)31(28,29)15-5-3-2-4-6-15/h2-6,13-14,16,18H,7-12,21H2,1H3,(H,22,25)(H,23,26)/t13?,14?,16-,18?/m1/s1.
What are the key properties of methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate?
methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate has a molecular weight of 452.53 g/mol, XLogP of -0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(2-aminoacetyl)amino]-2-[[2-(benzenesulfonyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoate is sourced from PubChem (CID 138632600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).