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

C16H25N3O2 — CID 61179468

IUPAC3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1C
InChIInChI=1S/C16H25N3O2/c1-6-10(2)14(17)15(20)18-13-9-12(8-7-11(13)3)16(21)19(4)5/h7-10,14H,6,17H2,1-5H3,(H,18,20)/t10-,14-/m0/s1
InChIKeyYSXDNJWSWYNRTB-HZMBPMFUSA-N
MW291.40 g/mol
LogP2.01
Rot. Bonds5

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

3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide (PubChem CID 61179468) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide.

Molecular Properties

Compound Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
PubChem CID61179468
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1C
InChIInChI=1S/C16H25N3O2/c1-6-10(2)14(17)15(20)18-13-9-12(8-7-11(13)3)16(21)19(4)5/h7-10,14H,6,17H2,1-5H3,(H,18,20)/t10-,14-/m0/s1
InChIKeyYSXDNJWSWYNRTB-HZMBPMFUSA-N
XLogP2.01
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
CID 79024817
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952
(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
CID 61178087
3-[(4-amino-2-methylbutanoyl)amino]-N,N,4-trimethylbenzamide
CID 80543366
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
CID 61154615
(2S)-2-amino-3-methyl-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 61172312
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
(2S,3S)-2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]pentanamide
CID 61156327
(2S)-2-amino-3-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 66475643
N,N,4-trimethyl-3-(pentan-2-ylcarbamoylamino)benzamide
CID 47041438
N,N,4-trimethyl-3-(propanoylamino)benzamide
CID 60650905
4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
CID 61178927

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide?
The IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide (CID 61179468) is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide.
What is the SMILES notation for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide?
The canonical SMILES for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide is CC[C@H](C)[C@H](N)C(=O)Nc1cc(C(=O)N(C)C)ccc1C.
What is the InChIKey of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide?
The InChIKey is YSXDNJWSWYNRTB-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-6-10(2)14(17)15(20)18-13-9-12(8-7-11(13)3)16(21)19(4)5/h7-10,14H,6,17H2,1-5H3,(H,18,20)/t10-,14-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide?
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide has a molecular weight of 291.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide is sourced from PubChem (CID 61179468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).