(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid

C19H18Cl3N3O3 — CID 139491122

IUPAC(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C19H18Cl3N3O3/c20-11-7-13(21)17(14(22)8-11)24-16(18(26)27)9-23-19(28)25-15-6-5-10-3-1-2-4-12(10)15/h1-4,7-8,15-16,24H,5-6,9H2,(H,26,27)(H2,23,25,28)/t15-,16-/m0/s1
InChIKeyNLWVQNNQYSBACR-HOTGVXAUSA-N
MW442.73 g/mol
LogP4.50
Rot. Bonds6

About (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid

(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid (PubChem CID 139491122) has the molecular formula C19H18Cl3N3O3 and a molecular weight of 442.73 g/mol. Its IUPAC name is (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid
PubChem CID139491122
Molecular FormulaC19H18Cl3N3O3
Molecular Weight442.73 g/mol
Exact Mass441.04
IUPAC Name(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C19H18Cl3N3O3/c20-11-7-13(21)17(14(22)8-11)24-16(18(26)27)9-23-19(28)25-15-6-5-10-3-1-2-4-12(10)15/h1-4,7-8,15-16,24H,5-6,9H2,(H,26,27)(H2,23,25,28)/t15-,16-/m0/s1
InChIKeyNLWVQNNQYSBACR-HOTGVXAUSA-N
XLogP4.50
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid?
The IUPAC name of (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid (CID 139491122) is (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid.
What is the SMILES notation for (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid?
The canonical SMILES for (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid is O=C(NC[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O)N[C@H]1CCc2ccccc21.
What is the InChIKey of (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid?
The InChIKey is NLWVQNNQYSBACR-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H18Cl3N3O3/c20-11-7-13(21)17(14(22)8-11)24-16(18(26)27)9-23-19(28)25-15-6-5-10-3-1-2-4-12(10)15/h1-4,7-8,15-16,24H,5-6,9H2,(H,26,27)(H2,23,25,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid?
(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid has a molecular weight of 442.73 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-2-(2,4,6-trichloroanilino)propanoic acid is sourced from PubChem (CID 139491122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).