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

C10H17N5O3 — CID 113416605

IUPAC2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(NC(=O)N(C)Cc1ncn[nH]1)C(C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-6(9(16)17)7(2)13-10(18)15(3)4-8-11-5-12-14-8/h5-7H,4H2,1-3H3,(H,13,18)(H,16,17)(H,11,12,14)
InChIKeyWVWCVMHCMJVMJT-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.06
Rot. Bonds5

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

2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (PubChem CID 113416605) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
PubChem CID113416605
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
SMILESCC(NC(=O)N(C)Cc1ncn[nH]1)C(C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-6(9(16)17)7(2)13-10(18)15(3)4-8-11-5-12-14-8/h5-7H,4H2,1-3H3,(H,13,18)(H,16,17)(H,11,12,14)
InChIKeyWVWCVMHCMJVMJT-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

Analyze 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
(2S)-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]hexanoic acid
CID 107146183
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
N-methyl-2-(propan-2-ylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64518263
3-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64702082
2,2-dimethyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 113308290
4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64519264
2-[methyl-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 64518111
N-methyl-3-(propan-2-ylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 64517093
4-amino-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 81080305
N-methyl-2-propan-2-yloxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 112695743

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid (CID 113416605) is 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is CC(NC(=O)N(C)Cc1ncn[nH]1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
The InChIKey is WVWCVMHCMJVMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(9(16)17)7(2)13-10(18)15(3)4-8-11-5-12-14-8/h5-7H,4H2,1-3H3,(H,13,18)(H,16,17)(H,11,12,14).
What are the key properties of 2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid?
2-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic 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-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 113416605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).