4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid

C12H21N5O3 — CID 64530398

IUPAC4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C12H21N5O3/c1-9(2)17(7-3-4-11(18)19)12(20)13-6-5-10-14-8-15-16-10/h8-9H,3-7H2,1-2H3,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyZCLZHJASTNNHRY-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.63
Rot. Bonds8

About 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid

4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid (PubChem CID 64530398) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
PubChem CID64530398
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C12H21N5O3/c1-9(2)17(7-3-4-11(18)19)12(20)13-6-5-10-14-8-15-16-10/h8-9H,3-7H2,1-2H3,(H,13,20)(H,18,19)(H,14,15,16)
InChIKeyZCLZHJASTNNHRY-UHFFFAOYSA-N
XLogP0.63
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid (CID 64530398) is 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)NCCc1ncn[nH]1.
What is the InChIKey of 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
The InChIKey is ZCLZHJASTNNHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-9(2)17(7-3-4-11(18)19)12(20)13-6-5-10-14-8-15-16-10/h8-9H,3-7H2,1-2H3,(H,13,20)(H,18,19)(H,14,15,16).
What are the key properties of 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid?
4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 64530398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).