(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid

C21H27Cl2N3O4 — CID 139491088

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
SMILESCC1(C)C2CCC1(C)C(NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)C2
InChIInChI=1S/C21H27Cl2N3O4/c1-20(2)11-7-8-21(20,3)15(9-11)26-19(30)24-10-14(18(28)29)25-17(27)16-12(22)5-4-6-13(16)23/h4-6,11,14-15H,7-10H2,1-3H3,(H,25,27)(H,28,29)(H2,24,26,30)/t11?,14-,15?,21?/m0/s1
InChIKeyBJEYKOZHJZORJC-NLSYHKFZSA-N
MW456.37 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid (PubChem CID 139491088) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
PubChem CID139491088
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
SMILESCC1(C)C2CCC1(C)C(NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)C2
InChIInChI=1S/C21H27Cl2N3O4/c1-20(2)11-7-8-21(20,3)15(9-11)26-19(30)24-10-14(18(28)29)25-17(27)16-12(22)5-4-6-13(16)23/h4-6,11,14-15H,7-10H2,1-3H3,(H,25,27)(H,28,29)(H2,24,26,30)/t11?,14-,15?,21?/m0/s1
InChIKeyBJEYKOZHJZORJC-NLSYHKFZSA-N
XLogP3.69
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[5.5]undecan-3-ylcarbamoylamino)propanoic acid
CID 139506049
3-(2-adamantylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 139490554
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(spiro[3.3]heptan-2-ylmethylcarbamoylamino)propanoic acid
CID 151243521
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl)carbamoylamino]propanoic acid
CID 139506026
(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-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-4-carboxamide
CID 98401902
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(3,5-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 139506209
2-methyl-N-[4-[[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
CID 52539263
2-methyl-N-[4-[[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoylamino]methyl]phenyl]propanamide
CID 98365189
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid (CID 139491088) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid is CC1(C)C2CCC1(C)C(NC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)C2.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
The InChIKey is BJEYKOZHJZORJC-NLSYHKFZSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-20(2)11-7-8-21(20,3)15(9-11)26-19(30)24-10-14(18(28)29)25-17(27)16-12(22)5-4-6-13(16)23/h4-6,11,14-15H,7-10H2,1-3H3,(H,25,27)(H,28,29)(H2,24,26,30)/t11?,14-,15?,21?/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid has a molecular weight of 456.37 g/mol, XLogP of 3.69, 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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 139491088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).