2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid

C10H17N5O3 — CID 113308290

IUPAC2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,8(16)17)5-11-9(18)15(3)4-7-12-6-13-14-7/h6H,4-5H2,1-3H3,(H,11,18)(H,16,17)(H,12,13,14)
InChIKeyDWPKNWBHOJXOBO-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.06
Rot. Bonds5

About 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid

2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 113308290) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID113308290
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,8(16)17)5-11-9(18)15(3)4-7-12-6-13-14-7/h6H,4-5H2,1-3H3,(H,11,18)(H,16,17)(H,12,13,14)
InChIKeyDWPKNWBHOJXOBO-UHFFFAOYSA-N
XLogP0.06
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64519264
3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64702082
2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 113416605
2-amino-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64519414
(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
3-amino-N,2,2,3-tetramethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 65267279
4-methyl-2-[[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 64517909
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335
2-anilino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64517287
N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
CID 64517066
(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
CID 107146183

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid (CID 113308290) is 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid is CN(Cc1ncn[nH]1)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is DWPKNWBHOJXOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-10(2,8(16)17)5-11-9(18)15(3)4-7-12-6-13-14-7/h6H,4-5H2,1-3H3,(H,11,18)(H,16,17)(H,12,13,14).
What are the key properties of 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 113308290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).