(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid

C20H21Cl2N3O3 — CID 139491128

IUPAC(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCc2ccccc21)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C20H21Cl2N3O3/c21-15-6-3-7-16(22)18(15)25-17(19(26)27)11-24-20(28)23-10-13-9-8-12-4-1-2-5-14(12)13/h1-7,13,17,25H,8-11H2,(H,26,27)(H2,23,24,28)/t13?,17-/m0/s1
InChIKeyVJPSKDUYWYUYJO-RUINGEJQSA-N
MW422.31 g/mol
LogP3.89
Rot. Bonds7

About (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid

(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid (PubChem CID 139491128) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid
PubChem CID139491128
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid
SMILESO=C(NCC1CCc2ccccc21)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C20H21Cl2N3O3/c21-15-6-3-7-16(22)18(15)25-17(19(26)27)11-24-20(28)23-10-13-9-8-12-4-1-2-5-14(12)13/h1-7,13,17,25H,8-11H2,(H,26,27)(H2,23,24,28)/t13?,17-/m0/s1
InChIKeyVJPSKDUYWYUYJO-RUINGEJQSA-N
XLogP3.89
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.89
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-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid (CID 139491128) is (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid is O=C(NCC1CCc2ccccc21)NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid?
The InChIKey is VJPSKDUYWYUYJO-RUINGEJQSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c21-15-6-3-7-16(22)18(15)25-17(19(26)27)11-24-20(28)23-10-13-9-8-12-4-1-2-5-14(12)13/h1-7,13,17,25H,8-11H2,(H,26,27)(H2,23,24,28)/t13?,17-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid?
(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid has a molecular weight of 422.31 g/mol, XLogP of 3.89, 7 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-(2,3-dihydro-1H-inden-1-ylmethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 139491128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).