(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid

C11H18N4O3 — CID 28790027

IUPAC(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-8(2)10(11(17)18)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,16)(H,17,18)/t8-,10-/m0/s1
InChIKeyLYAGVKFHZBBDHA-WPRPVWTQSA-N
MW254.29 g/mol
LogP0.28
Rot. Bonds7

About (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid (PubChem CID 28790027) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
PubChem CID28790027
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-8(2)10(11(17)18)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,16)(H,17,18)/t8-,10-/m0/s1
InChIKeyLYAGVKFHZBBDHA-WPRPVWTQSA-N
XLogP0.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
4-[2-(Triazol-1-yl)ethyl]piperidine-2-carboxylic acid
CID 18446333
[1-(4-Methylpiperidin-1-yl)-1-oxo-4-(triazol-1-yl)butan-2-yl]carbamic acid
CID 66897241
(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid
CID 167420910
(2S)-2-(methylamino)-6-(triazol-1-yl)hexanoic acid
CID 169025364
2-(Methylamino)-6-(triazol-1-yl)hexanoic acid
CID 169762430
6-[3-(Triazol-1-yl)propanoylamino]hexanoic acid
CID 28788665
(2R)-4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28788871
(2S)-4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28788873
(2R)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 28788956
(2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 28788958
(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 28789281

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid (CID 28790027) is (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
The InChIKey is LYAGVKFHZBBDHA-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-8(2)10(11(17)18)13-9(16)4-6-15-7-5-12-14-15/h5,7-8,10H,3-4,6H2,1-2H3,(H,13,16)(H,17,18)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 28790027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).