[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C21H24ClNO4 — CID 7568605

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O[C@H](C)c2ccccc2Cl)C(C)C)cc1
InChIInChI=1S/C21H24ClNO4/c1-13(2)19(23-20(24)15-9-11-16(26-4)12-10-15)21(25)27-14(3)17-7-5-6-8-18(17)22/h5-14,19H,1-4H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyXJAWAJKWGLBDSR-KUHUBIRLSA-N
MW389.88 g/mol
LogP4.41
Rot. Bonds7

About [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568605) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568605
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O[C@H](C)c2ccccc2Cl)C(C)C)cc1
InChIInChI=1S/C21H24ClNO4/c1-13(2)19(23-20(24)15-9-11-16(26-4)12-10-15)21(25)27-14(3)17-7-5-6-8-18(17)22/h5-14,19H,1-4H3,(H,23,24)/t14-,19+/m1/s1
InChIKeyXJAWAJKWGLBDSR-KUHUBIRLSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 16591629
N-[(2R)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40720884
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
N-[(2R)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487459
N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487454
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
[(1S)-1-(2-chlorophenyl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570838
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568540
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 7568605) is [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)O[C@H](C)c2ccccc2Cl)C(C)C)cc1.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is XJAWAJKWGLBDSR-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-13(2)19(23-20(24)15-9-11-16(26-4)12-10-15)21(25)27-14(3)17-7-5-6-8-18(17)22/h5-14,19H,1-4H3,(H,23,24)/t14-,19+/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 389.88 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).