3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid

C10H17N5O3 — CID 64524508

IUPAC3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H17N5O3/c1-7(2)15(4-3-9(16)17)10(18)11-5-8-12-6-13-14-8/h6-7H,3-5H2,1-2H3,(H,11,18)(H,16,17)(H,12,13,14)
InChIKeyPHSBYRIJEGHBGW-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.20
Rot. Bonds6

About 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid

3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid (PubChem CID 64524508) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid
PubChem CID64524508
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C10H17N5O3/c1-7(2)15(4-3-9(16)17)10(18)11-5-8-12-6-13-14-8/h6-7H,3-5H2,1-2H3,(H,11,18)(H,16,17)(H,12,13,14)
InChIKeyPHSBYRIJEGHBGW-UHFFFAOYSA-N
XLogP0.20
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 64530398
4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 64525497
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62119078
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62992810
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 106382965
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
(2R)-2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 104903173
3,4,4-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 63822003

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid (CID 64524508) is 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid?
The InChIKey is PHSBYRIJEGHBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-7(2)15(4-3-9(16)17)10(18)11-5-8-12-6-13-14-8/h6-7H,3-5H2,1-2H3,(H,11,18)(H,16,17)(H,12,13,14).
What are the key properties of 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid?
3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(1H-1,2,4-triazol-5-ylmethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 64524508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).