(2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide

C15H21N5O2 — CID 99777132

IUPAC(2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide
SMILESCC[C@@H](C)[C@H](N)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
InChIInChI=1S/C15H21N5O2/c1-4-10(2)13(16)14(21)18-11-5-7-12(8-6-11)20-15(22)19(3)9-17-20/h5-10,13H,4,16H2,1-3H3,(H,18,21)/t10-,13+/m1/s1
InChIKeyXJRMVLXPXKAMND-MFKMUULPSA-N
MW303.37 g/mol
LogP0.88
Rot. Bonds5

About (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide

(2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide (PubChem CID 99777132) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide
PubChem CID99777132
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name(2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide
SMILESCC[C@@H](C)[C@H](N)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
InChIInChI=1S/C15H21N5O2/c1-4-10(2)13(16)14(21)18-11-5-7-12(8-6-11)20-15(22)19(3)9-17-20/h5-10,13H,4,16H2,1-3H3,(H,18,21)/t10-,13+/m1/s1
InChIKeyXJRMVLXPXKAMND-MFKMUULPSA-N
XLogP0.88
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-amino-3-methyl-N-(4-pyrazol-1-ylphenyl)pentanamide
CID 61180755
(2S)-2-amino-N-(4-iodophenyl)-3-methylpentanamide
CID 61173167
(2S,3S)-2-amino-3-methyl-N-pyridin-4-ylpentanamide
CID 61148096
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
(2S)-2-amino-3-methyl-N-[4-(2-oxo-1H-imidazol-3-yl)phenyl]pentanamide
CID 61174783
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
4-[(2-amino-3-methylpentanoyl)amino]benzamide
CID 24711827
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
(2S)-2-amino-N-(4-tert-butylphenyl)-3-methylpentanamide
CID 22690860
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide?
The IUPAC name of (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide (CID 99777132) is (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide?
The canonical SMILES for (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide is CC[C@@H](C)[C@H](N)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1.
What is the InChIKey of (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide?
The InChIKey is XJRMVLXPXKAMND-MFKMUULPSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-4-10(2)13(16)14(21)18-11-5-7-12(8-6-11)20-15(22)19(3)9-17-20/h5-10,13H,4,16H2,1-3H3,(H,18,21)/t10-,13+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide?
(2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide has a molecular weight of 303.37 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pentanamide is sourced from PubChem (CID 99777132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).