2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

C18H32N2O8 — CID 146244253

IUPAC2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)COCCOCCOCC(=O)O)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C18H32N2O8/c1-18(2,3)16(17(25)20-5-4-13(21)10-20)19-14(22)11-27-8-6-26-7-9-28-12-15(23)24/h13,16,21H,4-12H2,1-3H3,(H,19,22)(H,23,24)/t13-,16-/m1/s1
InChIKeyGTTNATQEBUXLRG-CZUORRHYSA-N
MW404.46 g/mol
LogP-0.76
Rot. Bonds12

About 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 146244253) has the molecular formula C18H32N2O8 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
PubChem CID146244253
Molecular FormulaC18H32N2O8
Molecular Weight404.46 g/mol
Exact Mass404.22
IUPAC Name2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)COCCOCCOCC(=O)O)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C18H32N2O8/c1-18(2,3)16(17(25)20-5-4-13(21)10-20)19-14(22)11-27-8-6-26-7-9-28-12-15(23)24/h13,16,21H,4-12H2,1-3H3,(H,19,22)(H,23,24)/t13-,16-/m1/s1
InChIKeyGTTNATQEBUXLRG-CZUORRHYSA-N
XLogP-0.76
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-hydroxy-2-(4-methylpentanoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetamide;methane
CID 161381648
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide
CID 170022286
benzyl 2-[2-[2-[[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]acetate
CID 163475613
ethyl 2-(3-hydroxypyrrolidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116538028
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyethoxy]acetic acid
CID 139578894
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
2-[2-[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 138693615
2-hydrazinyl-1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-5-piperazin-1-ylpentan-1-one
CID 166458720
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
CID 107217182
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
CID 66952617

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 146244253) is 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is CC(C)(C)[C@H](NC(=O)COCCOCCOCC(=O)O)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is GTTNATQEBUXLRG-CZUORRHYSA-N. The full InChI is InChI=1S/C18H32N2O8/c1-18(2,3)16(17(25)20-5-4-13(21)10-20)19-14(22)11-27-8-6-26-7-9-28-12-15(23)24/h13,16,21H,4-12H2,1-3H3,(H,19,22)(H,23,24)/t13-,16-/m1/s1.
What are the key properties of 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 404.46 g/mol, XLogP of -0.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 146244253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).