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

C19H19Cl2N3O3 — CID 139490807

IUPAC(2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C19H19Cl2N3O3/c20-13-6-3-7-14(21)17(13)23-16(18(25)26)10-22-19(27)24-15-9-8-11-4-1-2-5-12(11)15/h1-7,15-16,23H,8-10H2,(H,25,26)(H2,22,24,27)/t15-,16-/m0/s1
InChIKeyBIFZLTOPEXWAHN-HOTGVXAUSA-N
MW408.29 g/mol
LogP3.85
Rot. Bonds6

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

(2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (PubChem CID 139490807) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
PubChem CID139490807
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name(2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C19H19Cl2N3O3/c20-13-6-3-7-14(21)17(13)23-16(18(25)26)10-22-19(27)24-15-9-8-11-4-1-2-5-12(11)15/h1-7,15-16,23H,8-10H2,(H,25,26)(H2,22,24,27)/t15-,16-/m0/s1
InChIKeyBIFZLTOPEXWAHN-HOTGVXAUSA-N
XLogP3.85
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.85
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-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid (CID 139490807) is (2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is O=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)N[C@H]1CCc2ccccc21.
What is the InChIKey of (2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
The InChIKey is BIFZLTOPEXWAHN-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c20-13-6-3-7-14(21)17(13)23-16(18(25)26)10-22-19(27)24-15-9-8-11-4-1-2-5-12(11)15/h1-7,15-16,23H,8-10H2,(H,25,26)(H2,22,24,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid?
(2S)-2-(2,6-dichloroanilino)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid has a molecular weight of 408.29 g/mol, XLogP of 3.85, 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-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 139490807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).