methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate

C22H29NO3 — CID 102251917

IUPACmethyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
SMILESCOC(=O)[C@@H](C(C)C)[C@H](N[C@H](C)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C22H29NO3/c1-15(2)20(22(24)26-5)21(18-11-13-19(25-4)14-12-18)23-16(3)17-9-7-6-8-10-17/h6-16,20-21,23H,1-5H3/t16-,20+,21-/m1/s1
InChIKeyJTLGZWMHBLGCCE-TYCQWZJGSA-N
MW355.48 g/mol
LogP4.53
Rot. Bonds8

About methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate

methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate (PubChem CID 102251917) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
PubChem CID102251917
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namemethyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
SMILESCOC(=O)[C@@H](C(C)C)[C@H](N[C@H](C)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C22H29NO3/c1-15(2)20(22(24)26-5)21(18-11-13-19(25-4)14-12-18)23-16(3)17-9-7-6-8-10-17/h6-16,20-21,23H,1-5H3/t16-,20+,21-/m1/s1
InChIKeyJTLGZWMHBLGCCE-TYCQWZJGSA-N
XLogP4.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate with MolForge

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Related Compounds

2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
(1S,2R)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-phenylpropan-1-ol
CID 118706367
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
(2S)-2-[1-(4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103784104
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
(2S)-N-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248611
(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 101046831
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate (CID 102251917) is methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate is COC(=O)[C@@H](C(C)C)[C@H](N[C@H](C)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate?
The InChIKey is JTLGZWMHBLGCCE-TYCQWZJGSA-N. The full InChI is InChI=1S/C22H29NO3/c1-15(2)20(22(24)26-5)21(18-11-13-19(25-4)14-12-18)23-16(3)17-9-7-6-8-10-17/h6-16,20-21,23H,1-5H3/t16-,20+,21-/m1/s1.
What are the key properties of methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate?
methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate has a molecular weight of 355.48 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate is sourced from PubChem (CID 102251917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).