(2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid

C21H23Cl2N3O3 — CID 139490833

IUPAC(2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)C1CCCc2ccccc21
InChIInChI=1S/C21H23Cl2N3O3/c1-26(18-11-4-7-13-6-2-3-8-14(13)18)21(29)24-12-17(20(27)28)25-19-15(22)9-5-10-16(19)23/h2-3,5-6,8-10,17-18,25H,4,7,11-12H2,1H3,(H,24,29)(H,27,28)/t17-,18?/m0/s1
InChIKeyRYGAQFHREHZNAH-ZENAZSQFSA-N
MW436.34 g/mol
LogP4.58
Rot. Bonds6

About (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid

(2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid (PubChem CID 139490833) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid
PubChem CID139490833
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name(2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)C1CCCc2ccccc21
InChIInChI=1S/C21H23Cl2N3O3/c1-26(18-11-4-7-13-6-2-3-8-14(13)18)21(29)24-12-17(20(27)28)25-19-15(22)9-5-10-16(19)23/h2-3,5-6,8-10,17-18,25H,4,7,11-12H2,1H3,(H,24,29)(H,27,28)/t17-,18?/m0/s1
InChIKeyRYGAQFHREHZNAH-ZENAZSQFSA-N
XLogP4.58
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid (CID 139490833) is (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid is CN(C(=O)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)C1CCCc2ccccc21.
What is the InChIKey of (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid?
The InChIKey is RYGAQFHREHZNAH-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-26(18-11-4-7-13-6-2-3-8-14(13)18)21(29)24-12-17(20(27)28)25-19-15(22)9-5-10-16(19)23/h2-3,5-6,8-10,17-18,25H,4,7,11-12H2,1H3,(H,24,29)(H,27,28)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid?
(2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid has a molecular weight of 436.34 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dichloroanilino)-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 139490833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).