(2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C21H22Cl2N2O4-2 — CID 86758829

IUPAC(2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H17Cl2N.C4H7NO4/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;5-2(4(8)9)1-3(6)7/h2-6,8,10,12,17,20H,7,9H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/p-2/t12-,17-;2-/m00/s1
InChIKeyDWJLGOHTNZITFF-KOFRPKGESA-L
MW437.32 g/mol
LogP1.38
Rot. Bonds5

About (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

(2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 86758829) has the molecular formula C21H22Cl2N2O4-2 and a molecular weight of 437.32 g/mol. Its IUPAC name is (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID86758829
Molecular FormulaC21H22Cl2N2O4-2
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name(2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.N[C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C17H17Cl2N.C4H7NO4/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;5-2(4(8)9)1-3(6)7/h2-6,8,10,12,17,20H,7,9H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/p-2/t12-,17-;2-/m00/s1
InChIKeyDWJLGOHTNZITFF-KOFRPKGESA-L
XLogP1.38
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 86758829) is (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.N[C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is DWJLGOHTNZITFF-KOFRPKGESA-L. The full InChI is InChI=1S/C17H17Cl2N.C4H7NO4/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;5-2(4(8)9)1-3(6)7/h2-6,8,10,12,17,20H,7,9H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/p-2/t12-,17-;2-/m00/s1.
What are the key properties of (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
(2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 437.32 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioate;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 86758829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).