3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid

C11H19N5O3 — CID 62119078

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCc1nncn1C
InChIInChI=1S/C11H19N5O3/c1-8(2)16(5-4-10(17)18)11(19)12-6-9-14-13-7-15(9)3/h7-8H,4-6H2,1-3H3,(H,12,19)(H,17,18)
InChIKeyGMRYVIPBKKRRDZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.21
Rot. Bonds6

About 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid

3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 62119078) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
PubChem CID62119078
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCc1nncn1C
InChIInChI=1S/C11H19N5O3/c1-8(2)16(5-4-10(17)18)11(19)12-6-9-14-13-7-15(9)3/h7-8H,4-6H2,1-3H3,(H,12,19)(H,17,18)
InChIKeyGMRYVIPBKKRRDZ-UHFFFAOYSA-N
XLogP0.21
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]propanoic acid
CID 63330860
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 63330527
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
2-[cyclopropyl-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]acetic acid
CID 55038204
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-6-oxohexanoic acid
CID 62118865
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284295
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266205
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid (CID 62119078) is 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NCc1nncn1C.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is GMRYVIPBKKRRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-8(2)16(5-4-10(17)18)11(19)12-6-9-14-13-7-15(9)3/h7-8H,4-6H2,1-3H3,(H,12,19)(H,17,18).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 62119078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).