(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

C22H27NO4 — CID 7568758

IUPAC(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCc1ccc(C)cc1)C(C)C
InChIInChI=1S/C22H27NO4/c1-5-26-19-9-7-6-8-18(19)21(24)23-20(15(2)3)22(25)27-14-17-12-10-16(4)11-13-17/h6-13,15,20H,5,14H2,1-4H3,(H,23,24)/t20-/m0/s1
InChIKeyBRDUGVIZTXYVGN-FQEVSTJZSA-N
MW369.46 g/mol
LogP3.89
Rot. Bonds8

About (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568758) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568758
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCc1ccc(C)cc1)C(C)C
InChIInChI=1S/C22H27NO4/c1-5-26-19-9-7-6-8-18(19)21(24)23-20(15(2)3)22(25)27-14-17-12-10-16(4)11-13-17/h6-13,15,20H,5,14H2,1-4H3,(H,23,24)/t20-/m0/s1
InChIKeyBRDUGVIZTXYVGN-FQEVSTJZSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568781
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
quinolin-8-ylmethyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16580178
(2-phenyl-1,3-oxazol-4-yl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564892
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 18231292
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 4796988

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 7568758) is (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccccc1C(=O)N[C@H](C(=O)OCc1ccc(C)cc1)C(C)C.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is BRDUGVIZTXYVGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-5-26-19-9-7-6-8-18(19)21(24)23-20(15(2)3)22(25)27-14-17-12-10-16(4)11-13-17/h6-13,15,20H,5,14H2,1-4H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 369.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).