propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate

C22H23Cl2N5O5 — CID 67972807

IUPACpropan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C22H23Cl2N5O5/c1-13(2)34-22(32)20(30)12-28(26-21(31)19-11-29(33)27-25-19)10-14-3-5-15(6-4-14)17-9-16(23)7-8-18(17)24/h3-9,11,13,20,30,33H,10,12H2,1-2H3,(H,26,31)/t20-/m1/s1
InChIKeyYMKCHODYJZZWCD-HXUWFJFHSA-N
MW508.36 g/mol
LogP2.95
Rot. Bonds9

About propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate

propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate (PubChem CID 67972807) has the molecular formula C22H23Cl2N5O5 and a molecular weight of 508.36 g/mol. Its IUPAC name is propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
PubChem CID67972807
Molecular FormulaC22H23Cl2N5O5
Molecular Weight508.36 g/mol
Exact Mass507.11
IUPAC Namepropan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
SMILESCC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1
InChIInChI=1S/C22H23Cl2N5O5/c1-13(2)34-22(32)20(30)12-28(26-21(31)19-11-29(33)27-25-19)10-14-3-5-15(6-4-14)17-9-16(23)7-8-18(17)24/h3-9,11,13,20,30,33H,10,12H2,1-2H3,(H,26,31)/t20-/m1/s1
InChIKeyYMKCHODYJZZWCD-HXUWFJFHSA-N
XLogP2.95
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.36
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?
The IUPAC name of propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate (CID 67972807) is propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate.
What is the SMILES notation for propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?
The canonical SMILES for propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate is CC(C)OC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)NC(=O)c1cn(O)nn1.
What is the InChIKey of propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?
The InChIKey is YMKCHODYJZZWCD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23Cl2N5O5/c1-13(2)34-22(32)20(30)12-28(26-21(31)19-11-29(33)27-25-19)10-14-3-5-15(6-4-14)17-9-16(23)7-8-18(17)24/h3-9,11,13,20,30,33H,10,12H2,1-2H3,(H,26,31)/t20-/m1/s1.
What are the key properties of propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate?
propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate has a molecular weight of 508.36 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67972807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).