(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide

C15H23N3O2 — CID 61154615

IUPAC(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(C)=O)ccc1C
InChIInChI=1S/C15H23N3O2/c1-5-9(2)14(16)15(20)18-13-8-12(17-11(4)19)7-6-10(13)3/h6-9,14H,5,16H2,1-4H3,(H,17,19)(H,18,20)/t9-,14-/m0/s1
InChIKeyQTISBJBWIDVSEY-XPTSAGLGSA-N
MW277.37 g/mol
LogP2.27
Rot. Bonds5

About (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide

(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide (PubChem CID 61154615) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
PubChem CID61154615
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(C)=O)ccc1C
InChIInChI=1S/C15H23N3O2/c1-5-9(2)14(16)15(20)18-13-8-12(17-11(4)19)7-6-10(13)3/h6-9,14H,5,16H2,1-4H3,(H,17,19)(H,18,20)/t9-,14-/m0/s1
InChIKeyQTISBJBWIDVSEY-XPTSAGLGSA-N
XLogP2.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3-methylpentanamide
CID 61174777
(2S,3S)-2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]pentanamide
CID 61156327
N-(5-acetamido-2-methylphenyl)-2-amino-3-methylbutanamide
CID 43697583
(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
CID 61178087
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
(2S)-2-amino-3-methyl-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 61172312
(2S)-2-amino-3-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 66475643
N-(3-acetamido-4-fluorophenyl)-2-amino-3-methylpentanamide;hydrochloride
CID 119702845
3-[(2-amino-3-methylpentanoyl)amino]-N,4-dimethylbenzamide
CID 43711952
2-amino-3-methyl-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 43700724
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-N,N,4-trimethylbenzamide
CID 61179468

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide (CID 61154615) is (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(C)=O)ccc1C.
What is the InChIKey of (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide?
The InChIKey is QTISBJBWIDVSEY-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-5-9(2)14(16)15(20)18-13-8-12(17-11(4)19)7-6-10(13)3/h6-9,14H,5,16H2,1-4H3,(H,17,19)(H,18,20)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide?
(2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide has a molecular weight of 277.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(5-acetamido-2-methylphenyl)-2-amino-3-methylpentanamide is sourced from PubChem (CID 61154615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).