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

C23H29NO5 — CID 134971494

IUPACdimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@H](N[C@H](C)c1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C23H29NO5/c1-16(22(25)27-3)20(24-17(2)19-13-9-6-10-14-19)21(23(26)28-4)29-15-18-11-7-5-8-12-18/h5-14,16-17,20-21,24H,15H2,1-4H3/t16-,17-,20-,21+/m1/s1
InChIKeyLIGCXMLDCDOBKP-DGQTTZFYSA-N
MW399.49 g/mol
LogP3.27
Rot. Bonds10

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

dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate (PubChem CID 134971494) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate
PubChem CID134971494
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namedimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@H](N[C@H](C)c1ccccc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C23H29NO5/c1-16(22(25)27-3)20(24-17(2)19-13-9-6-10-14-19)21(23(26)28-4)29-15-18-11-7-5-8-12-18/h5-14,16-17,20-21,24H,15H2,1-4H3/t16-,17-,20-,21+/m1/s1
InChIKeyLIGCXMLDCDOBKP-DGQTTZFYSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate
CID 134960113
(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-phenylmethoxypropanoic acid
CID 10317123
1-Benzyl 4-(tert-butyl) benzyl-L-aspartate
CID 16069553
4,4,4-Trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid
CID 91023968
Methyl 3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxypropanoate
CID 126733707
butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate
CID 11015087
benzyl (1S,2S)-2-[[(1R)-1-phenylethyl]amino]cyclopent-3-ene-1-carboxylate
CID 11131062
(2S,3R,4S)-4-methyl-3-[[(1R)-1-phenylethyl]amino]-2-phenylmethoxyhexanoic acid
CID 11845355
butyl (E,2R,6S)-2-[[(1R)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate
CID 14941826
dimethyl (2S,4Z)-2-acetyloxy-4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pentanedioate
CID 15327215
(3R,5S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]oxolan-2-one
CID 52936873

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate?
The IUPAC name of dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate (CID 134971494) is dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate.
What is the SMILES notation for dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate?
The canonical SMILES for dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate is COC(=O)[C@@H](OCc1ccccc1)[C@H](N[C@H](C)c1ccccc1)[C@@H](C)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate?
The InChIKey is LIGCXMLDCDOBKP-DGQTTZFYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-16(22(25)27-3)20(24-17(2)19-13-9-6-10-14-19)21(23(26)28-4)29-15-18-11-7-5-8-12-18/h5-14,16-17,20-21,24H,15H2,1-4H3/t16-,17-,20-,21+/m1/s1.
What are the key properties of dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate?
dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate has a molecular weight of 399.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate is sourced from PubChem (CID 134971494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).