(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid

C22H27Cl2N3O4 — CID 139506026

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
SMILESCC12CC3CC(NC(=O)NC[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)(C1)CC2(C)C3
InChIInChI=1S/C22H27Cl2N3O4/c1-20-6-12-7-21(20,2)11-22(8-12,10-20)27-19(31)25-9-15(18(29)30)26-17(28)16-13(23)4-3-5-14(16)24/h3-5,12,15H,6-11H2,1-2H3,(H,26,28)(H,29,30)(H2,25,27,31)/t12?,15-,20?,21?,22?/m0/s1
InChIKeyMJWVMJLWCYFFBO-ZKQMIAGKSA-N
MW468.38 g/mol
LogP3.83
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid (PubChem CID 139506026) has the molecular formula C22H27Cl2N3O4 and a molecular weight of 468.38 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
PubChem CID139506026
Molecular FormulaC22H27Cl2N3O4
Molecular Weight468.38 g/mol
Exact Mass467.14
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
SMILESCC12CC3CC(NC(=O)NC[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)(C1)CC2(C)C3
InChIInChI=1S/C22H27Cl2N3O4/c1-20-6-12-7-21(20,2)11-22(8-12,10-20)27-19(31)25-9-15(18(29)30)26-17(28)16-13(23)4-3-5-14(16)24/h3-5,12,15H,6-11H2,1-2H3,(H,26,28)(H,29,30)(H2,25,27,31)/t12?,15-,20?,21?,22?/m0/s1
InChIKeyMJWVMJLWCYFFBO-ZKQMIAGKSA-N
XLogP3.83
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]propanoic acid
CID 139490720
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl)methylcarbamoylamino]propanoic acid
CID 139506037
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
CID 151243521
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 139490554
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
CID 139491088
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
CID 139506049
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
(2S)-3-[(6-bromo-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68819267
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide
CID 172646915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid (CID 139506026) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid is CC12CC3CC(NC(=O)NC[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)(C1)CC2(C)C3.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid?
The InChIKey is MJWVMJLWCYFFBO-ZKQMIAGKSA-N. The full InChI is InChI=1S/C22H27Cl2N3O4/c1-20-6-12-7-21(20,2)11-22(8-12,10-20)27-19(31)25-9-15(18(29)30)26-17(28)16-13(23)4-3-5-14(16)24/h3-5,12,15H,6-11H2,1-2H3,(H,26,28)(H,29,30)(H2,25,27,31)/t12?,15-,20?,21?,22?/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid has a molecular weight of 468.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 139506026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).