(2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid

C19H23Cl2N3O3 — CID 139491018

IUPAC(2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)NC12CC3CC(CC1C3)C2
InChIInChI=1S/C19H23Cl2N3O3/c20-13-2-1-3-14(21)16(13)23-15(17(25)26)9-22-18(27)24-19-7-10-4-11(8-19)6-12(19)5-10/h1-3,10-12,15,23H,4-9H2,(H,25,26)(H2,22,24,27)/t10?,11?,12?,15-,19?/m0/s1
InChIKeyMMWHURSQQFEAMX-LQEZTBDLSA-N
MW412.32 g/mol
LogP3.74
Rot. Bonds6

About (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid

(2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid (PubChem CID 139491018) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid
PubChem CID139491018
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name(2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid
SMILESO=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)NC12CC3CC(CC1C3)C2
InChIInChI=1S/C19H23Cl2N3O3/c20-13-2-1-3-14(21)16(13)23-15(17(25)26)9-22-18(27)24-19-7-10-4-11(8-19)6-12(19)5-10/h1-3,10-12,15,23H,4-9H2,(H,25,26)(H2,22,24,27)/t10?,11?,12?,15-,19?/m0/s1
InChIKeyMMWHURSQQFEAMX-LQEZTBDLSA-N
XLogP3.74
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.74
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-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid (CID 139491018) is (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid is O=C(NC[C@H](Nc1c(Cl)cccc1Cl)C(=O)O)NC12CC3CC(CC1C3)C2.
What is the InChIKey of (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid?
The InChIKey is MMWHURSQQFEAMX-LQEZTBDLSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c20-13-2-1-3-14(21)16(13)23-15(17(25)26)9-22-18(27)24-19-7-10-4-11(8-19)6-12(19)5-10/h1-3,10-12,15,23H,4-9H2,(H,25,26)(H2,22,24,27)/t10?,11?,12?,15-,19?/m0/s1.
What are the key properties of (2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid?
(2S)-2-(2,6-dichloroanilino)-3-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid has a molecular weight of 412.32 g/mol, XLogP of 3.74, 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-(3-tricyclo[3.3.1.03,7]nonanylcarbamoylamino)propanoic acid is sourced from PubChem (CID 139491018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).