N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

C21H25N3O4 — CID 29195554

IUPACN-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(NC(C)=O)cc1)C(C)C
InChIInChI=1S/C21H25N3O4/c1-13(2)19(24-20(26)17-7-5-6-8-18(17)28-4)21(27)23-16-11-9-15(10-12-16)22-14(3)25/h5-13,19H,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyDNWCBQQYYQNSJM-IBGZPJMESA-N
MW383.45 g/mol
LogP3.05
Rot. Bonds7

About N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 29195554) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID29195554
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(NC(C)=O)cc1)C(C)C
InChIInChI=1S/C21H25N3O4/c1-13(2)19(24-20(26)17-7-5-6-8-18(17)28-4)21(27)23-16-11-9-15(10-12-16)22-14(3)25/h5-13,19H,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyDNWCBQQYYQNSJM-IBGZPJMESA-N
XLogP3.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29204396
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
methyl 2-[[2-[4-[[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]acetyl]amino]acetate
CID 55964992
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
N-[1-[4-(azepane-1-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55991059
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55618847
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
2-methoxy-N-[3-methyl-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]benzamide
CID 51337636
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 29195554) is N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(NC(C)=O)cc1)C(C)C.
What is the InChIKey of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is DNWCBQQYYQNSJM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13(2)19(24-20(26)17-7-5-6-8-18(17)28-4)21(27)23-16-11-9-15(10-12-16)22-14(3)25/h5-13,19H,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 383.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 29195554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).