3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C27H31Cl2NO6 — CID 22898775

IUPAC3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)NC(CC(=O)O)Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C1(C)C
InChIInChI=1S/C27H31Cl2NO6/c1-26(2)20(11-12-27(26,3)25(34)35)24(33)30-17(14-23(31)32)13-16-7-9-18(10-8-16)36-15-19-21(28)5-4-6-22(19)29/h4-10,17,20H,11-15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeySXRDBHKNIUKUSL-UHFFFAOYSA-N
MW536.45 g/mol
LogP5.60
Rot. Bonds10

About 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 22898775) has the molecular formula C27H31Cl2NO6 and a molecular weight of 536.45 g/mol. Its IUPAC name is 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID22898775
Molecular FormulaC27H31Cl2NO6
Molecular Weight536.45 g/mol
Exact Mass535.15
IUPAC Name3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)NC(CC(=O)O)Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C1(C)C
InChIInChI=1S/C27H31Cl2NO6/c1-26(2)20(11-12-27(26,3)25(34)35)24(33)30-17(14-23(31)32)13-16-7-9-18(10-8-16)36-15-19-21(28)5-4-6-22(19)29/h4-10,17,20H,11-15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeySXRDBHKNIUKUSL-UHFFFAOYSA-N
XLogP5.60
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,3S)-3-[[(2S)-1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 59077083
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
trans-(1R,3S)-3-[[(2S)-1-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclohexane-1-carboxylic acid
CID 59920218
(2S)-2-[[(1S,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077076
methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 59079951
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 18185140
(3S)-3-[[5-(3-carboxypropyl)-2-[(2,6-dichlorophenyl)methoxy]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 91197056
sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate
CID 22898791
trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654
trans-(1S,3R)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59079986
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
CID 70021605

Frequently Asked Questions

What is the IUPAC name of 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 22898775) is 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)NC(CC(=O)O)Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C1(C)C.
What is the InChIKey of 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is SXRDBHKNIUKUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2NO6/c1-26(2)20(11-12-27(26,3)25(34)35)24(33)30-17(14-23(31)32)13-16-7-9-18(10-8-16)36-15-19-21(28)5-4-6-22(19)29/h4-10,17,20H,11-15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 536.45 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 22898775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).