3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid

C18H16ClFN6O4 — CID 67972427

IUPAC3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O)c1nn[nH]n1
InChIInChI=1S/C18H16ClFN6O4/c19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-26(9-15(27)18(29)30)23-17(28)16-21-24-25-22-16/h1-7,15,27H,8-9H2,(H,23,28)(H,29,30)(H,21,22,24,25)
InChIKeyCLZMDEXZHTVILM-UHFFFAOYSA-N
MW434.82 g/mol
LogP1.25
Rot. Bonds8

About 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid

3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid (PubChem CID 67972427) has the molecular formula C18H16ClFN6O4 and a molecular weight of 434.82 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid
PubChem CID67972427
Molecular FormulaC18H16ClFN6O4
Molecular Weight434.82 g/mol
Exact Mass434.09
IUPAC Name3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid
SMILESO=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O)c1nn[nH]n1
InChIInChI=1S/C18H16ClFN6O4/c19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-26(9-15(27)18(29)30)23-17(28)16-21-24-25-22-16/h1-7,15,27H,8-9H2,(H,23,28)(H,29,30)(H,21,22,24,25)
InChIKeyCLZMDEXZHTVILM-UHFFFAOYSA-N
XLogP1.25
TPSA144.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid;propan-2-ol;propan-2-yl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
CID 158674757
acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
CID 123136450
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67973214
(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
CID 142768209
(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;4-(dimethylamino)butan-1-ol;4-(dimethylamino)butyl (2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 157351881
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67975355
2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 123309226
(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid;(2R)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-propanoyloxypropanoic acid;3-methylbutanoyl chloride
CID 160854891
[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate
CID 123343543
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972632
ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 72948620
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
CID 67973699

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid (CID 67972427) is 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid is O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O)c1nn[nH]n1.
What is the InChIKey of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid?
The InChIKey is CLZMDEXZHTVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O4/c19-12-5-6-14(20)13(7-12)11-3-1-10(2-4-11)8-26(9-15(27)18(29)30)23-17(28)16-21-24-25-22-16/h1-7,15,27H,8-9H2,(H,23,28)(H,29,30)(H,21,22,24,25).
What are the key properties of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid?
3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid has a molecular weight of 434.82 g/mol, XLogP of 1.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).