N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide

C16H21N3O3 — CID 166413722

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C16H21N3O3/c1-5-13(20)19(4)12-8-6-11(7-9-12)16(22)18-14(10(2)3)15(17)21/h5-10,14H,1H2,2-4H3,(H2,17,21)(H,18,22)/t14-/m0/s1
InChIKeyHBKHKVPBUBHNCX-AWEZNQCLSA-N
MW303.36 g/mol
LogP1.08
Rot. Bonds6

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166413722) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166413722
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C16H21N3O3/c1-5-13(20)19(4)12-8-6-11(7-9-12)16(22)18-14(10(2)3)15(17)21/h5-10,14H,1H2,2-4H3,(H2,17,21)(H,18,22)/t14-/m0/s1
InChIKeyHBKHKVPBUBHNCX-AWEZNQCLSA-N
XLogP1.08
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167898934
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414099
N-(1-amino-3-methyl-1-oxobutan-2-yl)pyridine-4-carboxamide
CID 77389901
N-(1-methoxyhex-5-yn-3-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413920
3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide
CID 166414265
4-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methylbenzamide
CID 113268975
methyl 2-[[4-(methoxymethyl)benzoyl]amino]-3-methylbutanoate
CID 43405155
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
2-[[4-(dimethylamino)benzoyl]amino]propanediamide
CID 25471332
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-methyl-4-(methylamino)benzamide
CID 106347135
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-bromo-3-chlorobenzamide
CID 124589162

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166413722) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is HBKHKVPBUBHNCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-5-13(20)19(4)12-8-6-11(7-9-12)16(22)18-14(10(2)3)15(17)21/h5-10,14H,1H2,2-4H3,(H2,17,21)(H,18,22)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 303.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166413722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).