3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid

C24H23ClN4O7 — CID 91208227

IUPAC3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(COC(=O)CC(=O)O)c2)cc1
InChIInChI=1S/C24H23ClN4O7/c1-13-21(22(29-36-13)16-3-5-18(34-2)6-4-16)23(33)28-24(26)27-11-14-7-15(9-17(25)8-14)12-35-20(32)10-19(30)31/h3-9H,10-12H2,1-2H3,(H,30,31)(H3,26,27,28,33)
InChIKeyYJMHCSYBEGXTJG-UHFFFAOYSA-N
MW514.92 g/mol
LogP3.07
Rot. Bonds9

About 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid

3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid (PubChem CID 91208227) has the molecular formula C24H23ClN4O7 and a molecular weight of 514.92 g/mol. Its IUPAC name is 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid
PubChem CID91208227
Molecular FormulaC24H23ClN4O7
Molecular Weight514.92 g/mol
Exact Mass514.13
IUPAC Name3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid
SMILESCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(COC(=O)CC(=O)O)c2)cc1
InChIInChI=1S/C24H23ClN4O7/c1-13-21(22(29-36-13)16-3-5-18(34-2)6-4-16)23(33)28-24(26)27-11-14-7-15(9-17(25)8-14)12-35-20(32)10-19(30)31/h3-9H,10-12H2,1-2H3,(H,30,31)(H3,26,27,28,33)
InChIKeyYJMHCSYBEGXTJG-UHFFFAOYSA-N
XLogP3.07
TPSA166.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.92
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962983
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962985
N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58771867
3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide
CID 15941441
N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 60532703
tert-butyl N-[N'-[[3-(aminomethyl)-5-chlorophenyl]methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamate
CID 58962973
3-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805521
benzyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]acetate
CID 26262948
4-methoxy-N-[N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]benzamide
CID 22149264
[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 68584243
[N'-[(4-amino-3-chloro-5-methylphenyl)methyl]-N-[3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 69406681
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid (CID 91208227) is 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(COC(=O)CC(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid?
The InChIKey is YJMHCSYBEGXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O7/c1-13-21(22(29-36-13)16-3-5-18(34-2)6-4-16)23(33)28-24(26)27-11-14-7-15(9-17(25)8-14)12-35-20(32)10-19(30)31/h3-9H,10-12H2,1-2H3,(H,30,31)(H3,26,27,28,33).
What are the key properties of 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid?
3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid has a molecular weight of 514.92 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 91208227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).