3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H22N4O4 — CID 68624848

IUPAC3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1n[nH]nc1Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)18-14(15(22)23)10-13-12(19-21-20-13)9-11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3,(H,18,24)(H,22,23)(H,19,20,21)
InChIKeyAVCGEDAJKFGDCL-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.92
Rot. Bonds6

About 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 68624848) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID68624848
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1n[nH]nc1Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)18-14(15(22)23)10-13-12(19-21-20-13)9-11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3,(H,18,24)(H,22,23)(H,19,20,21)
InChIKeyAVCGEDAJKFGDCL-UHFFFAOYSA-N
XLogP1.92
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22857905
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 68624848) is 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1n[nH]nc1Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is AVCGEDAJKFGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)18-14(15(22)23)10-13-12(19-21-20-13)9-11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3,(H,18,24)(H,22,23)(H,19,20,21).
What are the key properties of 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 68624848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).