3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C17H19ClN4O4 — CID 125153627

IUPAC3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C17H19ClN4O4/c18-13-5-1-2-6-15(13)22-11-14(19-20-22)17(25)21(8-7-16(23)24)10-12-4-3-9-26-12/h1-2,5-6,11-12H,3-4,7-10H2,(H,23,24)/t12-/m0/s1
InChIKeyVPOHLQMWFQQKMY-LBPRGKRZSA-N
MW378.82 g/mol
LogP2.02
Rot. Bonds7

About 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125153627) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125153627
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Name3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)c1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C17H19ClN4O4/c18-13-5-1-2-6-15(13)22-11-14(19-20-22)17(25)21(8-7-16(23)24)10-12-4-3-9-26-12/h1-2,5-6,11-12H,3-4,7-10H2,(H,23,24)/t12-/m0/s1
InChIKeyVPOHLQMWFQQKMY-LBPRGKRZSA-N
XLogP2.02
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[1-(2-methylphenyl)pyrazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697276
3-[[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703427
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
N-(oxolan-2-ylmethyl)-1-phenyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide
CID 56912083
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125150579
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[(4-ethoxy-1-phenylpyrazole-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125152276
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[[2-(1-methylindol-3-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697832
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
1-benzyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 134046136

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125153627) is 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@@H]1CCCO1)C(=O)c1cn(-c2ccccc2Cl)nn1.
What is the InChIKey of 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is VPOHLQMWFQQKMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c18-13-5-1-2-6-15(13)22-11-14(19-20-22)17(25)21(8-7-16(23)24)10-12-4-3-9-26-12/h1-2,5-6,11-12H,3-4,7-10H2,(H,23,24)/t12-/m0/s1.
What are the key properties of 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 378.82 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)triazole-4-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125153627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).