tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H37NO10 — CID 11576506

IUPACtert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@@](CO)(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C22H37NO10/c1-12(25)30-15-10-29-14-9-22(11-24,31-17(14)16(15)26)8-13(18(27)32-20(2,3)4)23-19(28)33-21(5,6)7/h13-17,24,26H,8-11H2,1-7H3,(H,23,28)/t13-,14+,15-,16+,17-,22+/m0/s1
InChIKeyUPTJXQUQHHTSCE-TXPCXHQGSA-N
MW475.54 g/mol
LogP0.82
Rot. Bonds6

About tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11576506) has the molecular formula C22H37NO10 and a molecular weight of 475.54 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11576506
Molecular FormulaC22H37NO10
Molecular Weight475.54 g/mol
Exact Mass475.24
IUPAC Nametert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(=O)O[C@H]1CO[C@@H]2C[C@@](CO)(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C22H37NO10/c1-12(25)30-15-10-29-14-9-22(11-24,31-17(14)16(15)26)8-13(18(27)32-20(2,3)4)23-19(28)33-21(5,6)7/h13-17,24,26H,8-11H2,1-7H3,(H,23,28)/t13-,14+,15-,16+,17-,22+/m0/s1
InChIKeyUPTJXQUQHHTSCE-TXPCXHQGSA-N
XLogP0.82
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12042177
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
ethyl (2S)-3-[1-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130322746
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11576506) is tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(=O)O[C@H]1CO[C@@H]2C[C@@](CO)(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O[C@@H]2[C@@H]1O.
What is the InChIKey of tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UPTJXQUQHHTSCE-TXPCXHQGSA-N. The full InChI is InChI=1S/C22H37NO10/c1-12(25)30-15-10-29-14-9-22(11-24,31-17(14)16(15)26)8-13(18(27)32-20(2,3)4)23-19(28)33-21(5,6)7/h13-17,24,26H,8-11H2,1-7H3,(H,23,28)/t13-,14+,15-,16+,17-,22+/m0/s1.
What are the key properties of tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 475.54 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[(2R,3aR,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11576506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).