benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate

C22H27NO2 — CID 132989949

IUPACbenzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
SMILESC=C(CN[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C22H27NO2/c1-17(2)18(3)15-23-21(14-19-10-6-4-7-11-19)22(24)25-16-20-12-8-5-9-13-20/h4-13,17,21,23H,3,14-16H2,1-2H3/t21-/m1/s1
InChIKeyVHUIRHJJVNEFKN-OAQYLSRUSA-N
MW337.46 g/mol
LogP4.14
Rot. Bonds9

About benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate

benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate (PubChem CID 132989949) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
PubChem CID132989949
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Namebenzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
SMILESC=C(CN[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C22H27NO2/c1-17(2)18(3)15-23-21(14-19-10-6-4-7-11-19)22(24)25-16-20-12-8-5-9-13-20/h4-13,17,21,23H,3,14-16H2,1-2H3/t21-/m1/s1
InChIKeyVHUIRHJJVNEFKN-OAQYLSRUSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
benzyl 2-methylhex-5-enoate
CID 14713099
2-(2-methylprop-2-enylamino)-3-phenylpropanamide
CID 67567715
(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-phenylpropanoic acid
CID 15228253
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate (CID 132989949) is benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate is C=C(CN[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate?
The InChIKey is VHUIRHJJVNEFKN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27NO2/c1-17(2)18(3)15-23-21(14-19-10-6-4-7-11-19)22(24)25-16-20-12-8-5-9-13-20/h4-13,17,21,23H,3,14-16H2,1-2H3/t21-/m1/s1.
What are the key properties of benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate?
benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate has a molecular weight of 337.46 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 132989949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).