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

C10H17N5O3 — CID 64530195

IUPAC2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-7(9(16)17)5-15(2)10(18)11-4-3-8-12-6-13-14-8/h6-7H,3-5H2,1-2H3,(H,11,18)(H,16,17)(H,12,13,14)
InChIKeyKMHGTEOYROQZFO-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.29
Rot. Bonds6

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

2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 64530195) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
PubChem CID64530195
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-7(9(16)17)5-15(2)10(18)11-4-3-8-12-6-13-14-8/h6-7H,3-5H2,1-2H3,(H,11,18)(H,16,17)(H,12,13,14)
InChIKeyKMHGTEOYROQZFO-UHFFFAOYSA-N
XLogP-0.29
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 ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dimethyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 79153968
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
4-[propan-2-yl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 64530398
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
1-cyclopentyl-1-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 131960676
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
2-[propyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]acetic acid
CID 64530196

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid (CID 64530195) is 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NCCc1ncn[nH]1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is KMHGTEOYROQZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-7(9(16)17)5-15(2)10(18)11-4-3-8-12-6-13-14-8/h6-7H,3-5H2,1-2H3,(H,11,18)(H,16,17)(H,12,13,14).
What are the key properties of 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 64530195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).