tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate

C26H38N4O8 — CID 135033526

IUPACtert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCC1(CC)OC2C(O1)[C@@H](CN=[N+]=[N-])O[C@H]2O[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O8/c1-7-26(8-2)36-20-18(14-28-30-27)35-23(21(20)37-26)34-16(3)19(22(31)38-25(4,5)6)29-24(32)33-15-17-12-10-9-11-13-17/h9-13,16,18-21,23H,7-8,14-15H2,1-6H3,(H,29,32)/t16-,18-,19+,20?,21?,23-/m1/s1
InChIKeyQHRSFSCXAHDOIY-JAXJBPOFSA-N
MW534.61 g/mol
LogP4.36
Rot. Bonds11

About tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate

tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 135033526) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID135033526
Molecular FormulaC26H38N4O8
Molecular Weight534.61 g/mol
Exact Mass534.27
IUPAC Nametert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCC1(CC)OC2C(O1)[C@@H](CN=[N+]=[N-])O[C@H]2O[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O8/c1-7-26(8-2)36-20-18(14-28-30-27)35-23(21(20)37-26)34-16(3)19(22(31)38-25(4,5)6)29-24(32)33-15-17-12-10-9-11-13-17/h9-13,16,18-21,23H,7-8,14-15H2,1-6H3,(H,29,32)/t16-,18-,19+,20?,21?,23-/m1/s1
InChIKeyQHRSFSCXAHDOIY-JAXJBPOFSA-N
XLogP4.36
TPSA150.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 76328380
[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate
CID 46888140
[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76328377
benzyl N-[(2S)-1-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 375651
methyl 2-[[(3aR,6aR)-6-acetamido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 392877
tert-butyl (2R)-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 6712349
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 6712508
tert-butyl (2S,3S)-2-(benzyloxycarbonylamino)-3-[(2R,3R,4R,5S,6R)-4,5-diacetoxy-6-(acetoxymethyl)-3-(allyloxycarbonylamino)tetrahydropyran-2-yl]oxy-butanoate
CID 5482450
Alanine, N-benzyl methyl ester, 3',4',6'-triacetate, L-
CID 299943
methyl N-[(2R)-2-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl]carbamate
CID 134838069
5-O-tert-butyl 4-O-methyl (2S,3aR,4S,6aS)-2-(3-phenylmethoxypropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 134939216
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate
CID 168340820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate (CID 135033526) is tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate is CCC1(CC)OC2C(O1)[C@@H](CN=[N+]=[N-])O[C@H]2O[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is QHRSFSCXAHDOIY-JAXJBPOFSA-N. The full InChI is InChI=1S/C26H38N4O8/c1-7-26(8-2)36-20-18(14-28-30-27)35-23(21(20)37-26)34-16(3)19(22(31)38-25(4,5)6)29-24(32)33-15-17-12-10-9-11-13-17/h9-13,16,18-21,23H,7-8,14-15H2,1-6H3,(H,29,32)/t16-,18-,19+,20?,21?,23-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 534.61 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[[(4R,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 135033526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).