(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C21H23NO5 — CID 9138538

IUPAC(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(C(C)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)19(22-20(24)16-7-9-17(26-4)10-8-16)21(25)27-18-11-5-15(6-12-18)14(3)23/h5-13,19H,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyRPISNYGBMDRJHM-IBGZPJMESA-N
MW369.42 g/mol
LogP3.26
Rot. Bonds7

About (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 9138538) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID9138538
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(C(C)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H23NO5/c1-13(2)19(22-20(24)16-7-9-17(26-4)10-8-16)21(25)27-18-11-5-15(6-12-18)14(3)23/h5-13,19H,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyRPISNYGBMDRJHM-IBGZPJMESA-N
XLogP3.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9138527
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568431
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
(2-amino-2-oxo-1-phenylethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 16591629
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
[(1R)-1-(2-chlorophenyl)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568605
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568540
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 9138538) is (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(C(C)=O)cc2)C(C)C)cc1.
What is the InChIKey of (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is RPISNYGBMDRJHM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(2)19(22-20(24)16-7-9-17(26-4)10-8-16)21(25)27-18-11-5-15(6-12-18)14(3)23/h5-13,19H,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 369.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9138538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).