2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid

C19H27N3O8 — CID 110158235

IUPAC2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
SMILESCc1cn([C@H]2COC3(CCN(C(=O)COCC(=O)O)CC3)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N3O8/c1-12-7-22(17(27)20-16(12)26)13-8-30-19(11-18(13,2)28)3-5-21(6-4-19)14(23)9-29-10-15(24)25/h7,13,28H,3-6,8-11H2,1-2H3,(H,24,25)(H,20,26,27)/t13-,18-/m0/s1
InChIKeyGSMASIJJUVQXCY-UGSOOPFHSA-N
MW425.44 g/mol
LogP-0.98
Rot. Bonds5

About 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid

2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid (PubChem CID 110158235) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
PubChem CID110158235
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid
SMILESCc1cn([C@H]2COC3(CCN(C(=O)COCC(=O)O)CC3)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N3O8/c1-12-7-22(17(27)20-16(12)26)13-8-30-19(11-18(13,2)28)3-5-21(6-4-19)14(23)9-29-10-15(24)25/h7,13,28H,3-6,8-11H2,1-2H3,(H,24,25)(H,20,26,27)/t13-,18-/m0/s1
InChIKeyGSMASIJJUVQXCY-UGSOOPFHSA-N
XLogP-0.98
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

2-[1-[2-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 110154176
5-[(3S,4S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110154160
2-[4-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]phenoxy]acetic acid
CID 110158325
(2R)-2-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110154489
(4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158394
1-[(3R,4R)-9-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 110163359
5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
CID 110154201
N-[(5S)-5-amino-6-[(3S,4S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
CID 110154476
1-[(3R,4R)-1-(4-aminobutanoyl)-4-hydroxy-4-methylpiperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661587
5-fluoro-1-[(3R,4R)-4-hydroxy-9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
CID 110163363
5-[(3S,4S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
CID 110158229
1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955555

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid (CID 110158235) is 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid is Cc1cn([C@H]2COC3(CCN(C(=O)COCC(=O)O)CC3)C[C@]2(C)O)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
The InChIKey is GSMASIJJUVQXCY-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H27N3O8/c1-12-7-22(17(27)20-16(12)26)13-8-30-19(11-18(13,2)28)3-5-21(6-4-19)14(23)9-29-10-15(24)25/h7,13,28H,3-6,8-11H2,1-2H3,(H,24,25)(H,20,26,27)/t13-,18-/m0/s1.
What are the key properties of 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid?
2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid has a molecular weight of 425.44 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,4S)-4-hydroxy-4-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 110158235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).