(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

C10H16N4O3 — CID 28789281

IUPAC(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-7(2)9(10(16)17)12-8(15)3-5-14-6-4-11-13-14/h4,6-7,9H,3,5H2,1-2H3,(H,12,15)(H,16,17)/t9-/m1/s1
InChIKeyVGJKGXUKJNVBQI-SECBINFHSA-N
MW240.26 g/mol
LogP-0.11
Rot. Bonds6

About (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 28789281) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID28789281
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-7(2)9(10(16)17)12-8(15)3-5-14-6-4-11-13-14/h4,6-7,9H,3,5H2,1-2H3,(H,12,15)(H,16,17)/t9-/m1/s1
InChIKeyVGJKGXUKJNVBQI-SECBINFHSA-N
XLogP-0.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 79795136
3-(1H-1,2,3-triazol-1-yl)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 165911289
(2R)-3-(1H-1,2,3-triazol-1-yl)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 165913350
(2S)-3-(1H-1,2,3-triazol-1-yl)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 165937176
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-1,2,3-triazol-1-yl)propanoic acid
CID 165942794
(2R)-2-[5-(triazol-1-yl)pentylcarbamoylamino]butanoic acid
CID 167420910
tert-butyl N-[(2S)-1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate
CID 170631700
tert-butyl N-[1-amino-1-oxo-3-(triazol-1-yl)propan-2-yl]carbamate;ethane
CID 170631702
tert-butyl N-[(2S)-1-amino-3-(3-methyltriazol-3-ium-1-yl)-1-oxopropan-2-yl]carbamate
CID 174302338
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 28789281) is (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is CC(C)[C@@H](NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is VGJKGXUKJNVBQI-SECBINFHSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7(2)9(10(16)17)12-8(15)3-5-14-6-4-11-13-14/h4,6-7,9H,3,5H2,1-2H3,(H,12,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 28789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).