3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C24H30Cl2NO5P — CID 23792288

IUPAC3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(CP(=O)(O)O)cc1)CC1CCCCC1
InChIInChI=1S/C24H30Cl2NO5P/c25-21-11-10-20(12-22(21)26)23(13-24(28)29)27(14-17-4-2-1-3-5-17)15-18-6-8-19(9-7-18)16-33(30,31)32/h6-12,17,23H,1-5,13-16H2,(H,28,29)(H2,30,31,32)
InChIKeyMKYZMXLXLIZWJA-UHFFFAOYSA-N
MW514.39 g/mol
LogP6.27
Rot. Bonds10

About 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 23792288) has the molecular formula C24H30Cl2NO5P and a molecular weight of 514.39 g/mol. Its IUPAC name is 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID23792288
Molecular FormulaC24H30Cl2NO5P
Molecular Weight514.39 g/mol
Exact Mass513.12
IUPAC Name3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(CP(=O)(O)O)cc1)CC1CCCCC1
InChIInChI=1S/C24H30Cl2NO5P/c25-21-11-10-20(12-22(21)26)23(13-24(28)29)27(14-17-4-2-1-3-5-17)15-18-6-8-19(9-7-18)16-33(30,31)32/h6-12,17,23H,1-5,13-16H2,(H,28,29)(H2,30,31,32)
InChIKeyMKYZMXLXLIZWJA-UHFFFAOYSA-N
XLogP6.27
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-ethylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 123433591
3-[cyclopentylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 72548180
3-(4-chloro-3-fluorophenyl)-3-[cyclohexylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
CID 123343326
(3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 123642802
3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
CID 23826856
3-(4-chlorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
CID 123656344
3-(4-chloro-3-fluorophenyl)-3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl]amino]propanoic acid
CID 123172128
3-[[3-chloro-4-[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)ethoxy]phenyl]methyl-(cyclohexylmethyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 123321575
(3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
CID 123346002
3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23855937
3-cyclohexyl-3-[[4-(phosphonomethyl)phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23852868
3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]propanoic acid
CID 90014569

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 23792288) is 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is O=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(CP(=O)(O)O)cc1)CC1CCCCC1.
What is the InChIKey of 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is MKYZMXLXLIZWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2NO5P/c25-21-11-10-20(12-22(21)26)23(13-24(28)29)27(14-17-4-2-1-3-5-17)15-18-6-8-19(9-7-18)16-33(30,31)32/h6-12,17,23H,1-5,13-16H2,(H,28,29)(H2,30,31,32).
What are the key properties of 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 514.39 g/mol, XLogP of 6.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 23792288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).