(2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid

C20H21Cl2N3O3 — CID 139491074

IUPAC(2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)NC1CCCc2ccccc21
InChIInChI=1S/C20H21Cl2N3O3/c21-14-8-4-9-15(22)18(14)24-17(19(26)27)11-23-20(28)25-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16-17,24H,3,6,10-11H2,(H,26,27)(H2,23,25,28)/t16?,17-/m0/s1
InChIKeyPZALUNOIBIADIL-DJNXLDHESA-N
MW422.31 g/mol
LogP4.24
Rot. Bonds6

About (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid

(2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid (PubChem CID 139491074) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
PubChem CID139491074
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name(2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)NC1CCCc2ccccc21
InChIInChI=1S/C20H21Cl2N3O3/c21-14-8-4-9-15(22)18(14)24-17(19(26)27)11-23-20(28)25-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16-17,24H,3,6,10-11H2,(H,26,27)(H2,23,25,28)/t16?,17-/m0/s1
InChIKeyPZALUNOIBIADIL-DJNXLDHESA-N
XLogP4.24
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.24
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-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid (CID 139491074) is (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid is O=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)NC1CCCc2ccccc21.
What is the InChIKey of (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid?
The InChIKey is PZALUNOIBIADIL-DJNXLDHESA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c21-14-8-4-9-15(22)18(14)24-17(19(26)27)11-23-20(28)25-16-10-3-6-12-5-1-2-7-13(12)16/h1-2,4-5,7-9,16-17,24H,3,6,10-11H2,(H,26,27)(H2,23,25,28)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid?
(2S)-2-(2,6-dichloroanilino)-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid has a molecular weight of 422.31 g/mol, XLogP of 4.24, 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-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 139491074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).