[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

C22H26N2O5 — CID 8847924

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C22H26N2O5/c1-14(2)19(24-21(26)17-12-8-9-13-18(17)28-4)22(27)29-15(3)20(25)23-16-10-6-5-7-11-16/h5-15,19H,1-4H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1
InChIKeyQFWLGQKEHBUENP-KXBFYZLASA-N
MW398.46 g/mol
LogP3.02
Rot. Bonds8

About [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 8847924) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID8847924
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C22H26N2O5/c1-14(2)19(24-21(26)17-12-8-9-13-18(17)28-4)22(27)29-15(3)20(25)23-16-10-6-5-7-11-16/h5-15,19H,1-4H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1
InChIKeyQFWLGQKEHBUENP-KXBFYZLASA-N
XLogP3.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565676
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531958
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8563198
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29204396
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573360
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
N-[1-(3-amino-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide;hydrochloride
CID 119418919
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564655

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (CID 8847924) is [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is QFWLGQKEHBUENP-KXBFYZLASA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)19(24-21(26)17-12-8-9-13-18(17)28-4)22(27)29-15(3)20(25)23-16-10-6-5-7-11-16/h5-15,19H,1-4H3,(H,23,25)(H,24,26)/t15-,19-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 398.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8847924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).