ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate

C24H40N4O9 — CID 10951543

IUPACditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)C[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N4O9/c1-22(2,3)34-17(30)10-9-13(21(32)37-23(4,5)6)27-16(29)11-14-19-20(36-24(7,8)35-19)18(31)15(33-14)12-26-28-25/h13-15,18-20,31H,9-12H2,1-8H3,(H,27,29)/t13-,14-,15+,18+,19+,20-/m0/s1
InChIKeyASSHCQNXHWZRLC-XGAXWPDCSA-N
MW528.60 g/mol
LogP2.28
Rot. Bonds9

About ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate

ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate (PubChem CID 10951543) has the molecular formula C24H40N4O9 and a molecular weight of 528.60 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate
PubChem CID10951543
Molecular FormulaC24H40N4O9
Molecular Weight528.60 g/mol
Exact Mass528.28
IUPAC Nameditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)C[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N4O9/c1-22(2,3)34-17(30)10-9-13(21(32)37-23(4,5)6)27-16(29)11-14-19-20(36-24(7,8)35-19)18(31)15(33-14)12-26-28-25/h13-15,18-20,31H,9-12H2,1-8H3,(H,27,29)/t13-,14-,15+,18+,19+,20-/m0/s1
InChIKeyASSHCQNXHWZRLC-XGAXWPDCSA-N
XLogP2.28
TPSA178.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate with MolForge

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Related Compounds

ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 122617262
2-[(3aR,4R,6R,6aS)-4-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 162509934
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
CID 121333114
(3aS,4R,6S,7R,7aR)-4-(azidomethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 25267135
methyl (3aR,4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 15459904
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
methyl 2-[(2S,4S,5S)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 91249880
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate
CID 58996855
ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate
CID 177268561
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate (CID 10951543) is ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)C[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate?
The InChIKey is ASSHCQNXHWZRLC-XGAXWPDCSA-N. The full InChI is InChI=1S/C24H40N4O9/c1-22(2,3)34-17(30)10-9-13(21(32)37-23(4,5)6)27-16(29)11-14-19-20(36-24(7,8)35-19)18(31)15(33-14)12-26-28-25/h13-15,18-20,31H,9-12H2,1-8H3,(H,27,29)/t13-,14-,15+,18+,19+,20-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate?
ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate has a molecular weight of 528.60 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate is sourced from PubChem (CID 10951543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).