(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H29N3O11 — CID 59600774

IUPAC(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)O[C@H]([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H29N3O11/c1-9(25)31-12(11(17(27)28)23-19(30)35-20(2,3)4)13-14-15(34-21(5,6)33-14)16(32-13)24-8-7-10(26)22-18(24)29/h7-8,11-16H,1-6H3,(H,23,30)(H,27,28)(H,22,26,29)/t11-,12-,13+,14-,15?,16+/m0/s1
InChIKeyBYVDJZQLMSMVPQ-BLFLUFOISA-N
MW499.47 g/mol
LogP-0.14
Rot. Bonds6

About (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 59600774) has the molecular formula C21H29N3O11 and a molecular weight of 499.47 g/mol. Its IUPAC name is (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID59600774
Molecular FormulaC21H29N3O11
Molecular Weight499.47 g/mol
Exact Mass499.18
IUPAC Name(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(=O)O[C@H]([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H29N3O11/c1-9(25)31-12(11(17(27)28)23-19(30)35-20(2,3)4)13-14-15(34-21(5,6)33-14)16(32-13)24-8-7-10(26)22-18(24)29/h7-8,11-16H,1-6H3,(H,23,30)(H,27,28)(H,22,26,29)/t11-,12-,13+,14-,15?,16+/m0/s1
InChIKeyBYVDJZQLMSMVPQ-BLFLUFOISA-N
XLogP-0.14
TPSA184.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(1S,2S)-1-carboxy-2-[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2,2,2-trifluoroethanimidate;methane;methanol
CID 158545014
tert-butyl N-[3-[[(1R)-1-[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-amino-2-oxoethyl]amino]propyl]carbamate
CID 102453533
(2R)-2-[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetamide
CID 10544171
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 10415420
tert-butyl (2S,3S)-3-[[(3aR,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 46908375
tert-butyl (2S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propanoate
CID 102512932
1-[(3aR,4R,6S,6aR)-6-[azido(hydroxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 91527892
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
tert-butyl (2S,3S)-2-[[(2S,3S)-3-[[(3aR,4S,6R,6aR)-2,2-diethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]-3-hydroxypent-4-enoate
CID 24773913
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11962031

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 59600774) is (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(=O)O[C@H]([C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BYVDJZQLMSMVPQ-BLFLUFOISA-N. The full InChI is InChI=1S/C21H29N3O11/c1-9(25)31-12(11(17(27)28)23-19(30)35-20(2,3)4)13-14-15(34-21(5,6)33-14)16(32-13)24-8-7-10(26)22-18(24)29/h7-8,11-16H,1-6H3,(H,23,30)(H,27,28)(H,22,26,29)/t11-,12-,13+,14-,15?,16+/m0/s1.
What are the key properties of (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 499.47 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-acetyloxy-3-[(4R,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 59600774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).