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

C26H33NO7 — CID 11662827

IUPACethyl (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
SMILESCCOC(=O)[C@H](O)[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C26H33NO7/c1-4-30-24(29)20(28)19(27-15-17-11-7-5-8-12-17)21-22(31-16-18-13-9-6-10-14-18)23-25(32-21)34-26(2,3)33-23/h5-14,19-23,25,27-28H,4,15-16H2,1-3H3/t19-,20+,21+,22-,23+,25+/m0/s1
InChIKeyIVLCEZVAKYBUOC-SYQKRSDNSA-N
MW471.55 g/mol
LogP2.53
Rot. Bonds10

About 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

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 (PubChem CID 11662827) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11662827
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](O)[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C26H33NO7/c1-4-30-24(29)20(28)19(27-15-17-11-7-5-8-12-17)21-22(31-16-18-13-9-6-10-14-18)23-25(32-21)34-26(2,3)33-23/h5-14,19-23,25,27-28H,4,15-16H2,1-3H3/t19-,20+,21+,22-,23+,25+/m0/s1
InChIKeyIVLCEZVAKYBUOC-SYQKRSDNSA-N
XLogP2.53
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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

(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]propanoyl]amino]-3-methyl-butanoic acid
CID 60165398
(2S)-2-[[(2S)-2-[[(3R)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]propanoyl]amino]-3-methyl-butanoic acid
CID 60165397
(2S)-2-[[(2S)-2-[[(3R)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid
CID 60167438
(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid
CID 60167439
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]propanoic acid
CID 71575585
diethyl (2S,3S,4S,5R)-3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 44438837
ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(butylamino)propanoate
CID 497034
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propanoate
CID 497036
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-hexadecylamino-propionic acid, ethyl ester
CID 497038
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(1,5-dimethyl-hexylamino)-propionic acid, ethyl ester
CID 497040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](O)[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is IVLCEZVAKYBUOC-SYQKRSDNSA-N. The full InChI is InChI=1S/C26H33NO7/c1-4-30-24(29)20(28)19(27-15-17-11-7-5-8-12-17)21-22(31-16-18-13-9-6-10-14-18)23-25(32-21)34-26(2,3)33-23/h5-14,19-23,25,27-28H,4,15-16H2,1-3H3/t19-,20+,21+,22-,23+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.55 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11662827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).