2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid

C29H35Cl2NO3 — CID 67187475

IUPAC2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCC#Cc1ccc(CN(CC(CC)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)O)cc1
InChIInChI=1S/C29H35Cl2NO3/c1-3-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)20-32(28(33)29(34)35)21-24(4-2)25-17-18-26(30)27(31)19-25/h13-19,24H,3-10,20-21H2,1-2H3,(H,34,35)
InChIKeyRGNRYHBJLPTABT-UHFFFAOYSA-N
MW516.51 g/mol
LogP7.70
Rot. Bonds12

About 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid

2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid (PubChem CID 67187475) has the molecular formula C29H35Cl2NO3 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid
PubChem CID67187475
Molecular FormulaC29H35Cl2NO3
Molecular Weight516.51 g/mol
Exact Mass515.20
IUPAC Name2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCC#Cc1ccc(CN(CC(CC)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)O)cc1
InChIInChI=1S/C29H35Cl2NO3/c1-3-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)20-32(28(33)29(34)35)21-24(4-2)25-17-18-26(30)27(31)19-25/h13-19,24H,3-10,20-21H2,1-2H3,(H,34,35)
InChIKeyRGNRYHBJLPTABT-UHFFFAOYSA-N
XLogP7.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187816
2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine
CID 67187845
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1,2-dichloro-4-heptan-3-ylbenzene
CID 175611327
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
2-[[4-(11-methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
2-[2-(4-chlorophenyl)propyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67186890
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67188561
[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate
CID 123938551
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid (CID 67187475) is 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid is CCCCCCCCC#Cc1ccc(CN(CC(CC)c2ccc(Cl)c(Cl)c2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid?
The InChIKey is RGNRYHBJLPTABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2NO3/c1-3-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)20-32(28(33)29(34)35)21-24(4-2)25-17-18-26(30)27(31)19-25/h13-19,24H,3-10,20-21H2,1-2H3,(H,34,35).
What are the key properties of 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid?
2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid has a molecular weight of 516.51 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).