3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate

C26H38N2O4 — CID 54257950

IUPAC3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
SMILESCC(N)C(C)C(=O)O.COC(=O)C(C)C(C)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C21H27NO2.C5H11NO2/c1-16(21(23)24-4)17(2)22(15-19-11-7-5-8-12-19)18(3)20-13-9-6-10-14-20;1-3(4(2)6)5(7)8/h5-14,16-18H,15H2,1-4H3;3-4H,6H2,1-2H3,(H,7,8)
InChIKeyRBJWOWPGHUTBBH-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.50
Rot. Bonds9

About 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate

3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate (PubChem CID 54257950) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate.

Molecular Properties

Compound Name3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
PubChem CID54257950
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
SMILESCC(N)C(C)C(=O)O.COC(=O)C(C)C(C)N(Cc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C21H27NO2.C5H11NO2/c1-16(21(23)24-4)17(2)22(15-19-11-7-5-8-12-19)18(3)20-13-9-6-10-14-20;1-3(4(2)6)5(7)8/h5-14,16-18H,15H2,1-4H3;3-4H,6H2,1-2H3,(H,7,8)
InChIKeyRBJWOWPGHUTBBH-UHFFFAOYSA-N
XLogP4.50
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
[(2S)-1-[(3S)-2-benzoyloxy-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylpropanoyl]oxy-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl] benzoate
CID 59071610
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate?
The IUPAC name of 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate (CID 54257950) is 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate.
What is the SMILES notation for 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate?
The canonical SMILES for 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate is CC(N)C(C)C(=O)O.COC(=O)C(C)C(C)N(Cc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate?
The InChIKey is RBJWOWPGHUTBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.C5H11NO2/c1-16(21(23)24-4)17(2)22(15-19-11-7-5-8-12-19)18(3)20-13-9-6-10-14-20;1-3(4(2)6)5(7)8/h5-14,16-18H,15H2,1-4H3;3-4H,6H2,1-2H3,(H,7,8).
What are the key properties of 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate?
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate has a molecular weight of 442.60 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate is sourced from PubChem (CID 54257950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).