methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate

C20H25NO2 — CID 102070939

IUPACmethyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)[C@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-15(2)18(20(22)23-3)19(17-12-8-5-9-13-17)21-14-16-10-6-4-7-11-16/h4-13,15,18-19,21H,14H2,1-3H3/t18-,19-/m1/s1
InChIKeyVSOMVKNPWWZHPQ-RTBURBONSA-N
MW311.43 g/mol
LogP3.96
Rot. Bonds7

About methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate

methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate (PubChem CID 102070939) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
PubChem CID102070939
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namemethyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)[C@H](NCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NO2/c1-15(2)18(20(22)23-3)19(17-12-8-5-9-13-17)21-14-16-10-6-4-7-11-16/h4-13,15,18-19,21H,14H2,1-3H3/t18-,19-/m1/s1
InChIKeyVSOMVKNPWWZHPQ-RTBURBONSA-N
XLogP3.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
dimethyl 2-(benzylamino)propanedioate
CID 562185
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
4-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]benzamide
CID 34716636
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
2-[(benzylamino)-phenylmethyl]propanedioic acid
CID 19764581
3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 21219515
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate (CID 102070939) is methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)[C@H](NCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?
The InChIKey is VSOMVKNPWWZHPQ-RTBURBONSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15(2)18(20(22)23-3)19(17-12-8-5-9-13-17)21-14-16-10-6-4-7-11-16/h4-13,15,18-19,21H,14H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate?
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate has a molecular weight of 311.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate is sourced from PubChem (CID 102070939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).