benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate

C22H27NO4 — CID 146569172

IUPACbenzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
SMILESCc1ccc(COC(=O)CN[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-16(2)21(22(25)27-15-18-7-5-4-6-8-18)23-13-20(24)26-14-19-11-9-17(3)10-12-19/h4-12,16,21,23H,13-15H2,1-3H3/t21-/m0/s1
InChIKeyHBNOBEGLQXMHLR-NRFANRHFSA-N
MW369.46 g/mol
LogP3.40
Rot. Bonds9

About benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate

benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate (PubChem CID 146569172) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
PubChem CID146569172
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namebenzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate
SMILESCc1ccc(COC(=O)CN[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-16(2)21(22(25)27-15-18-7-5-4-6-8-18)23-13-20(24)26-14-19-11-9-17(3)10-12-19/h4-12,16,21,23H,13-15H2,1-3H3/t21-/m0/s1
InChIKeyHBNOBEGLQXMHLR-NRFANRHFSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoic acid
CID 146503042
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-[[(2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoyl]amino]propanoate
CID 22859676
(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
CID 171055568
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
benzyl 2-[(4-methylphenyl)sulfanylamino]acetate
CID 129047980
2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetic acid
CID 146503139
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
CID 153488908
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate (CID 146569172) is benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate is Cc1ccc(COC(=O)CN[C@H](C(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate?
The InChIKey is HBNOBEGLQXMHLR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16(2)21(22(25)27-15-18-7-5-4-6-8-18)23-13-20(24)26-14-19-11-9-17(3)10-12-19/h4-12,16,21,23H,13-15H2,1-3H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate has a molecular weight of 369.46 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 146569172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).