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

C21H33N5O8 — CID 102453533

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCCN[C@@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H33N5O8/c1-20(2,3)34-19(30)24-9-6-8-23-12(16(22)28)13-14-15(33-21(4,5)32-14)17(31-13)26-10-7-11(27)25-18(26)29/h7,10,12-15,17,23H,6,8-9H2,1-5H3,(H2,22,28)(H,24,30)(H,25,27,29)/t12-,13-,14-,15-,17-/m1/s1
InChIKeyAMEWJBRDYDAJOF-DRXUAVOGSA-N
MW483.52 g/mol
LogP-0.69
Rot. Bonds8

About 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

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 (PubChem CID 102453533) has the molecular formula C21H33N5O8 and a molecular weight of 483.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID102453533
Molecular FormulaC21H33N5O8
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCCN[C@@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C21H33N5O8/c1-20(2,3)34-19(30)24-9-6-8-23-12(16(22)28)13-14-15(33-21(4,5)32-14)17(31-13)26-10-7-11(27)25-18(26)29/h7,10,12-15,17,23H,6,8-9H2,1-5H3,(H2,22,28)(H,24,30)(H,25,27,29)/t12-,13-,14-,15-,17-/m1/s1
InChIKeyAMEWJBRDYDAJOF-DRXUAVOGSA-N
XLogP-0.69
TPSA176.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
[(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
[(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
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
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
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
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
(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
azanium methyl (2S)-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]methoxy-oxidophosphinothioyl]amino]propanoate
CID 10896154

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCN[C@@H](C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is AMEWJBRDYDAJOF-DRXUAVOGSA-N. The full InChI is InChI=1S/C21H33N5O8/c1-20(2,3)34-19(30)24-9-6-8-23-12(16(22)28)13-14-15(33-21(4,5)32-14)17(31-13)26-10-7-11(27)25-18(26)29/h7,10,12-15,17,23H,6,8-9H2,1-5H3,(H2,22,28)(H,24,30)(H,25,27,29)/t12-,13-,14-,15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.52 g/mol, XLogP of -0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102453533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).