3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide

C14H21N3O2 — CID 79024817

IUPAC3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
SMILESCC[C@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1C
InChIInChI=1S/C14H21N3O2/c1-5-11(15)13(18)16-12-8-10(7-6-9(12)2)14(19)17(3)4/h6-8,11H,5,15H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyITVDKFSZBPJAEV-NSHDSACASA-N
MW263.34 g/mol
LogP1.37
Rot. Bonds4

About 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide

3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide (PubChem CID 79024817) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
PubChem CID79024817
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
SMILESCC[C@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1C
InChIInChI=1S/C14H21N3O2/c1-5-11(15)13(18)16-12-8-10(7-6-9(12)2)14(19)17(3)4/h6-8,11H,5,15H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyITVDKFSZBPJAEV-NSHDSACASA-N
XLogP1.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
CID 61179468
3-[(4-amino-2-methylbutanoyl)amino]-N,N,4-trimethylbenzamide
CID 80543366
N,N,4-trimethyl-3-(propanoylamino)benzamide
CID 60650905
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
N,N,4-trimethyl-3-(pentan-2-ylcarbamoylamino)benzamide
CID 47041438
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
CID 79025228
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 79025428
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
N,N,4-trimethyl-3-(2-methylpentan-3-ylamino)benzamide
CID 43783525
3-[[(2S)-2-aminohexanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 107143904
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
N,N,4-trimethyl-3-[[2-(methylamino)acetyl]amino]benzamide;hydrochloride
CID 119719084

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide?
The IUPAC name of 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide (CID 79024817) is 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide is CC[C@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1C.
What is the InChIKey of 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide?
The InChIKey is ITVDKFSZBPJAEV-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O2/c1-5-11(15)13(18)16-12-8-10(7-6-9(12)2)14(19)17(3)4/h6-8,11H,5,15H2,1-4H3,(H,16,18)/t11-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide?
3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide has a molecular weight of 263.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide is sourced from PubChem (CID 79024817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).