(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid

C10H16N4O3 — CID 115348128

IUPAC(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-10(2,3)8(9(16)17)12-7(15)6-14-5-4-11-13-14/h4-5,8H,6H2,1-3H3,(H,12,15)(H,16,17)/t8-/m1/s1
InChIKeyYMZHDOBACCNYTB-MRVPVSSYSA-N
MW240.26 g/mol
LogP-0.11
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 115348128) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID115348128
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Cn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-10(2,3)8(9(16)17)12-7(15)6-14-5-4-11-13-14/h4-5,8H,6H2,1-3H3,(H,12,15)(H,16,17)/t8-/m1/s1
InChIKeyYMZHDOBACCNYTB-MRVPVSSYSA-N
XLogP-0.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid (CID 115348128) is (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid is CC(C)(C)[C@H](NC(=O)Cn1ccnn1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is YMZHDOBACCNYTB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-10(2,3)8(9(16)17)12-7(15)6-14-5-4-11-13-14/h4-5,8H,6H2,1-3H3,(H,12,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 115348128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).