(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid

C20H20ClN5O5 — CID 67975355

IUPAC(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCc1ccc(Cl)cc1-c1ccc(CN(C[C@@H](O)C(=O)O)NC(=O)c2cn(O)nn2)cc1
InChIInChI=1S/C20H20ClN5O5/c1-12-2-7-15(21)8-16(12)14-5-3-13(4-6-14)9-25(11-18(27)20(29)30)23-19(28)17-10-26(31)24-22-17/h2-8,10,18,27,31H,9,11H2,1H3,(H,23,28)(H,29,30)/t18-/m1/s1
InChIKeyOEKVRGZFNJGZCU-GOSISDBHSA-N
MW445.86 g/mol
LogP1.74
Rot. Bonds8

About (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid (PubChem CID 67975355) has the molecular formula C20H20ClN5O5 and a molecular weight of 445.86 g/mol. Its IUPAC name is (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
PubChem CID67975355
Molecular FormulaC20H20ClN5O5
Molecular Weight445.86 g/mol
Exact Mass445.12
IUPAC Name(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid
SMILESCc1ccc(Cl)cc1-c1ccc(CN(C[C@@H](O)C(=O)O)NC(=O)c2cn(O)nn2)cc1
InChIInChI=1S/C20H20ClN5O5/c1-12-2-7-15(21)8-16(12)14-5-3-13(4-6-14)9-25(11-18(27)20(29)30)23-19(28)17-10-26(31)24-22-17/h2-8,10,18,27,31H,9,11H2,1H3,(H,23,28)(H,29,30)/t18-/m1/s1
InChIKeyOEKVRGZFNJGZCU-GOSISDBHSA-N
XLogP1.74
TPSA140.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972807
heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972980
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(3-oxo-1,2-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67972632
3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoic acid
CID 67972427
(2R)-3-[[3-chloro-4-(4-chlorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
CID 166638717
6-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]pyrimidine-4-carboxylic acid
CID 67972294
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
CID 67973214
3-[[4-(3-chlorophenyl)phenyl]methyl-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]amino]-2-hydroxypropanoic acid
CID 67973235
(2S)-3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(2,5-difluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
CID 142768209
3-[[[(2S)-2-carboxy-2-hydroxyethyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 57378315
4-[[(2-carboxy-2-hydroxyethyl)-[[4-(3-chlorophenyl)phenyl]methyl]amino]carbamoyl]-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 67972803
3-[[4-(3-chlorophenyl)phenyl]methyl-(oxaloamino)amino]-2-hydroxypropanoic acid
CID 123594929

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid (CID 67975355) is (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid is Cc1ccc(Cl)cc1-c1ccc(CN(C[C@@H](O)C(=O)O)NC(=O)c2cn(O)nn2)cc1.
What is the InChIKey of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid?
The InChIKey is OEKVRGZFNJGZCU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20ClN5O5/c1-12-2-7-15(21)8-16(12)14-5-3-13(4-6-14)9-25(11-18(27)20(29)30)23-19(28)17-10-26(31)24-22-17/h2-8,10,18,27,31H,9,11H2,1H3,(H,23,28)(H,29,30)/t18-/m1/s1.
What are the key properties of (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid has a molecular weight of 445.86 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(5-chloro-2-methylphenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67975355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).