2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid

C14H17N5O3 — CID 122078901

IUPAC2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(-n2ccnn2)cc1)C(=O)O
InChIInChI=1S/C14H17N5O3/c1-10(13(20)21)9-18(2)14(22)16-11-3-5-12(6-4-11)19-8-7-15-17-19/h3-8,10H,9H2,1-2H3,(H,16,22)(H,20,21)
InChIKeyNDEKAMYLFJUIGO-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.45
Rot. Bonds5

About 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid (PubChem CID 122078901) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
PubChem CID122078901
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(-n2ccnn2)cc1)C(=O)O
InChIInChI=1S/C14H17N5O3/c1-10(13(20)21)9-18(2)14(22)16-11-3-5-12(6-4-11)19-8-7-15-17-19/h3-8,10H,9H2,1-2H3,(H,16,22)(H,20,21)
InChIKeyNDEKAMYLFJUIGO-UHFFFAOYSA-N
XLogP1.45
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxypropyl)-1-propan-2-yl-3-[4-(triazol-1-yl)phenyl]urea
CID 111969731
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[4-(triazol-1-yl)phenyl]urea
CID 109397030
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074743
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)carbamoyl]amino]propanoic acid
CID 55007522
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
2-methyl-3-[methyl-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]amino]propanoic acid
CID 122090958
3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093034
3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077702
3-piperidin-4-yl-N-[4-(triazol-1-yl)phenyl]butanamide
CID 119762393
3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090426

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid (CID 122078901) is 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)Nc1ccc(-n2ccnn2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is NDEKAMYLFJUIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-10(13(20)21)9-18(2)14(22)16-11-3-5-12(6-4-11)19-8-7-15-17-19/h3-8,10H,9H2,1-2H3,(H,16,22)(H,20,21).
What are the key properties of 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122078901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).