ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate

C35H41NO10 — CID 23731222

IUPACethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H41NO10/c1-4-41-32(39)28(38)27(37)26(36(20-23-14-8-5-9-15-23)34(40)43-22-25-18-12-7-13-19-25)29-30(42-21-24-16-10-6-11-17-24)31-33(44-29)46-35(2,3)45-31/h5-19,26-31,33,37-38H,4,20-22H2,1-3H3/t26-,27-,28+,29+,30-,31+,33+/m0/s1
InChIKeyBTSZZURRDOXOHV-MZMYRZHESA-N
MW635.71 g/mol
LogP3.94
Rot. Bonds13

About ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate

ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate (PubChem CID 23731222) has the molecular formula C35H41NO10 and a molecular weight of 635.71 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate
PubChem CID23731222
Molecular FormulaC35H41NO10
Molecular Weight635.71 g/mol
Exact Mass635.27
IUPAC Nameethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H41NO10/c1-4-41-32(39)28(38)27(37)26(36(20-23-14-8-5-9-15-23)34(40)43-22-25-18-12-7-13-19-25)29-30(42-21-24-16-10-6-11-17-24)31-33(44-29)46-35(2,3)45-31/h5-19,26-31,33,37-38H,4,20-22H2,1-3H3/t26-,27-,28+,29+,30-,31+,33+/m0/s1
InChIKeyBTSZZURRDOXOHV-MZMYRZHESA-N
XLogP3.94
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl(benzylcarbamoyl)amino]propanoate
CID 76323103
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
(3S,4S,5R)-1-benzyl-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-dihydroxypyrrolidin-2-one
CID 11430777
ethyl (2R,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-(benzylamino)-2-hydroxypropanoate
CID 11662827
(2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid
CID 134917180
(2S)-2-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-diethyl-2-hydroxyacetamide
CID 134930888
benzyl (2S,5S)-4,5-diacetyloxy-2-[(R)-acetyloxy-[(2S,5R)-4-acetyloxy-2-(1-acetyloxy-2-methoxy-2-oxoethyl)-5-methoxyoxolan-3-yl]methyl]-6-methyl-3-phenylmethoxypiperidine-1-carboxylate
CID 134969987
Methyl 5-acetyloxy-6-[2-(3-acetyloxypropanoyloxymethyl)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 134998362
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CID 135078300
[[(3aR,4R,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-[(2R,4aR,6S,7S,8aR)-6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]methyl] acetate
CID 16085457
methyl (1S,2R,5R,6R,7R,8R)-2-hydroxy-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 49843861
benzyl N-benzyl-N-[(1S)-4-hydroxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butyl]carbamate
CID 71613403

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate?
The IUPAC name of ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate (CID 23731222) is ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate.
What is the SMILES notation for ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate?
The canonical SMILES for ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate is CCOC(=O)[C@H](O)[C@@H](O)[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate?
The InChIKey is BTSZZURRDOXOHV-MZMYRZHESA-N. The full InChI is InChI=1S/C35H41NO10/c1-4-41-32(39)28(38)27(37)26(36(20-23-14-8-5-9-15-23)34(40)43-22-25-18-12-7-13-19-25)29-30(42-21-24-16-10-6-11-17-24)31-33(44-29)46-35(2,3)45-31/h5-19,26-31,33,37-38H,4,20-22H2,1-3H3/t26-,27-,28+,29+,30-,31+,33+/m0/s1.
What are the key properties of ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate?
ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate has a molecular weight of 635.71 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate is sourced from PubChem (CID 23731222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).