methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate

C26H35NO5 — CID 101412913

IUPACmethyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate
SMILESCOC(=O)[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C26H35NO5/c1-18(25(28)29-5)23(27-19(2)21-14-10-7-11-15-21)24(22-17-31-26(3,4)32-22)30-16-20-12-8-6-9-13-20/h6-15,18-19,22-24,27H,16-17H2,1-5H3/t18-,19-,22+,23-,24-/m1/s1
InChIKeySJFPQHRSLCWWTI-OXEMCWFDSA-N
MW441.57 g/mol
LogP4.25
Rot. Bonds10

About methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate

methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate (PubChem CID 101412913) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate
PubChem CID101412913
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Namemethyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate
SMILESCOC(=O)[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C26H35NO5/c1-18(25(28)29-5)23(27-19(2)21-14-10-7-11-15-21)24(22-17-31-26(3,4)32-22)30-16-20-12-8-6-9-13-20/h6-15,18-19,22-24,27H,16-17H2,1-5H3/t18-,19-,22+,23-,24-/m1/s1
InChIKeySJFPQHRSLCWWTI-OXEMCWFDSA-N
XLogP4.25
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
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
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester
CID 497042
(4S)-3-[(2R,3S)-2-ethoxy-5-oxo-2-(phenylmethoxymethyl)oxolan-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 396645
(1S,2R)-N-benzyl-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 11420263
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
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine
CID 11845196
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 12113505

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate?
The IUPAC name of methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate (CID 101412913) is methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate?
The canonical SMILES for methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate is COC(=O)[C@H](C)[C@@H](N[C@H](C)c1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate?
The InChIKey is SJFPQHRSLCWWTI-OXEMCWFDSA-N. The full InChI is InChI=1S/C26H35NO5/c1-18(25(28)29-5)23(27-19(2)21-14-10-7-11-15-21)24(22-17-31-26(3,4)32-22)30-16-20-12-8-6-9-13-20/h6-15,18-19,22-24,27H,16-17H2,1-5H3/t18-,19-,22+,23-,24-/m1/s1.
What are the key properties of methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate?
methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate has a molecular weight of 441.57 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate is sourced from PubChem (CID 101412913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).