(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane

C121H118ClN5O10 — CID 159611503

IUPAC(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane
SMILESC.Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Cc3ccc4ccccc4c3)cc2)c(C)c1.Cc1ccc([C@@H](CN)C(=O)Cc2ccc3ccccc3c2)cc1.NCC(C(=O)Cc1ccc2ccccc2c1)c1ccc(Cl)cc1.NC[C@@H](C(=O)Cc1ccc2ccccc2c1)c1ccc(CO)cc1.NC[C@@H](C(=O)Cc1ccc2ccccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H29NO3.C28H25NO3.C21H21NO2.C21H21NO.C20H18ClNO.CH4/c1-20-7-14-27(21(2)15-20)30(33)34-19-22-8-12-25(13-9-22)28(18-31)29(32)17-23-10-11-24-5-3-4-6-26(24)16-23;29-18-26(27(30)17-21-12-13-22-6-4-5-9-25(22)16-21)23-14-10-20(11-15-23)19-32-28(31)24-7-2-1-3-8-24;22-13-20(18-9-5-15(14-23)6-10-18)21(24)12-16-7-8-17-3-1-2-4-19(17)11-16;1-15-6-9-18(10-7-15)20(14-22)21(23)13-16-8-11-17-4-2-3-5-19(17)12-16;21-18-9-7-16(8-10-18)19(13-22)20(23)12-14-5-6-15-3-1-2-4-17(15)11-14;/h3-16,28H,17-19,31H2,1-2H3;1-16,26H,17-19,29H2;1-11,20,23H,12-14,22H2;2-12,20H,13-14,22H2,1H3;1-11,19H,12-13,22H2;1H4/t;26-;2*20-;;/m.111../s1
InChIKeyMMTBWODEOYAGLN-YHKLLUKRSA-N
MW1837.75 g/mol
LogP22.89
Rot. Bonds32

About (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane

(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane (PubChem CID 159611503) has the molecular formula C121H118ClN5O10 and a molecular weight of 1837.75 g/mol. Its IUPAC name is (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane.

Molecular Properties

Compound Name(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane
PubChem CID159611503
Molecular FormulaC121H118ClN5O10
Molecular Weight1837.75 g/mol
Exact Mass1835.86
IUPAC Name(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane
SMILESC.Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Cc3ccc4ccccc4c3)cc2)c(C)c1.Cc1ccc([C@@H](CN)C(=O)Cc2ccc3ccccc3c2)cc1.NCC(C(=O)Cc1ccc2ccccc2c1)c1ccc(Cl)cc1.NC[C@@H](C(=O)Cc1ccc2ccccc2c1)c1ccc(CO)cc1.NC[C@@H](C(=O)Cc1ccc2ccccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H29NO3.C28H25NO3.C21H21NO2.C21H21NO.C20H18ClNO.CH4/c1-20-7-14-27(21(2)15-20)30(33)34-19-22-8-12-25(13-9-22)28(18-31)29(32)17-23-10-11-24-5-3-4-6-26(24)16-23;29-18-26(27(30)17-21-12-13-22-6-4-5-9-25(22)16-21)23-14-10-20(11-15-23)19-32-28(31)24-7-2-1-3-8-24;22-13-20(18-9-5-15(14-23)6-10-18)21(24)12-16-7-8-17-3-1-2-4-19(17)11-16;1-15-6-9-18(10-7-15)20(14-22)21(23)13-16-8-11-17-4-2-3-5-19(17)12-16;21-18-9-7-16(8-10-18)19(13-22)20(23)12-14-5-6-15-3-1-2-4-17(15)11-14;/h3-16,28H,17-19,31H2,1-2H3;1-16,26H,17-19,29H2;1-11,20,23H,12-14,22H2;2-12,20H,13-14,22H2,1H3;1-11,19H,12-13,22H2;1H4/t;26-;2*20-;;/m.111../s1
InChIKeyMMTBWODEOYAGLN-YHKLLUKRSA-N
XLogP22.89
TPSA288.28 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001837.75
LogP ≤ 522.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane?
The IUPAC name of (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane (CID 159611503) is (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane.
What is the SMILES notation for (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane?
The canonical SMILES for (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane is C.Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Cc3ccc4ccccc4c3)cc2)c(C)c1.Cc1ccc([C@@H](CN)C(=O)Cc2ccc3ccccc3c2)cc1.NCC(C(=O)Cc1ccc2ccccc2c1)c1ccc(Cl)cc1.NC[C@@H](C(=O)Cc1ccc2ccccc2c1)c1ccc(CO)cc1.NC[C@@H](C(=O)Cc1ccc2ccccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane?
The InChIKey is MMTBWODEOYAGLN-YHKLLUKRSA-N. The full InChI is InChI=1S/C30H29NO3.C28H25NO3.C21H21NO2.C21H21NO.C20H18ClNO.CH4/c1-20-7-14-27(21(2)15-20)30(33)34-19-22-8-12-25(13-9-22)28(18-31)29(32)17-23-10-11-24-5-3-4-6-26(24)16-23;29-18-26(27(30)17-21-12-13-22-6-4-5-9-25(22)16-21)23-14-10-20(11-15-23)19-32-28(31)24-7-2-1-3-8-24;22-13-20(18-9-5-15(14-23)6-10-18)21(24)12-16-7-8-17-3-1-2-4-19(17)11-16;1-15-6-9-18(10-7-15)20(14-22)21(23)13-16-8-11-17-4-2-3-5-19(17)12-16;21-18-9-7-16(8-10-18)19(13-22)20(23)12-14-5-6-15-3-1-2-4-17(15)11-14;/h3-16,28H,17-19,31H2,1-2H3;1-16,26H,17-19,29H2;1-11,20,23H,12-14,22H2;2-12,20H,13-14,22H2,1H3;1-11,19H,12-13,22H2;1H4/t;26-;2*20-;;/m.111../s1.
What are the key properties of (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane?
(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane has a molecular weight of 1837.75 g/mol, XLogP of 22.89, 32 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane is sourced from PubChem (CID 159611503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).