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

C20H27Cl2N3O3 — CID 139491086

IUPAC(2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
SMILESCC1(C)C2CCC1(C)C(NC(=O)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)C2
InChIInChI=1S/C20H27Cl2N3O3/c1-19(2)11-7-8-20(19,3)15(9-11)25-18(28)23-10-14(17(26)27)24-16-12(21)5-4-6-13(16)22/h4-6,11,14-15,24H,7-10H2,1-3H3,(H,26,27)(H2,23,25,28)/t11?,14-,15?,20?/m0/s1
InChIKeyLBKBDKAZFJQZBF-XNYHTQRMSA-N
MW428.36 g/mol
LogP4.37
Rot. Bonds6

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

(2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid (PubChem CID 139491086) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
PubChem CID139491086
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name(2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid
SMILESCC1(C)C2CCC1(C)C(NC(=O)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)C2
InChIInChI=1S/C20H27Cl2N3O3/c1-19(2)11-7-8-20(19,3)15(9-11)25-18(28)23-10-14(17(26)27)24-16-12(21)5-4-6-13(16)22/h4-6,11,14-15,24H,7-10H2,1-3H3,(H,26,27)(H2,23,25,28)/t11?,14-,15?,20?/m0/s1
InChIKeyLBKBDKAZFJQZBF-XNYHTQRMSA-N
XLogP4.37
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid (CID 139491086) is (2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloroanilino)-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](Nc1c(Cl)cccc1Cl)C(=O)O)C2.
What is the InChIKey of (2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
The InChIKey is LBKBDKAZFJQZBF-XNYHTQRMSA-N. The full InChI is InChI=1S/C20H27Cl2N3O3/c1-19(2)11-7-8-20(19,3)15(9-11)25-18(28)23-10-14(17(26)27)24-16-12(21)5-4-6-13(16)22/h4-6,11,14-15,24H,7-10H2,1-3H3,(H,26,27)(H2,23,25,28)/t11?,14-,15?,20?/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid?
(2S)-2-(2,6-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid has a molecular weight of 428.36 g/mol, XLogP of 4.37, 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-dichloroanilino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 139491086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).