(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid

C23H20BrCl2NO3 — CID 59088573

IUPAC(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
SMILESCc1c(Br)c(C)c2ccccc2c1C(=O)NC[C@@H](CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20BrCl2NO3/c1-12-16-5-3-4-6-17(16)21(13(2)22(12)24)23(30)27-11-15(10-20(28)29)14-7-8-18(25)19(26)9-14/h3-9,15H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t15-/m1/s1
InChIKeyXUMRYVDBBRABNB-OAHLLOKOSA-N
MW509.23 g/mol
LogP6.51
Rot. Bonds6

About (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid

(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid (PubChem CID 59088573) has the molecular formula C23H20BrCl2NO3 and a molecular weight of 509.23 g/mol. Its IUPAC name is (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
PubChem CID59088573
Molecular FormulaC23H20BrCl2NO3
Molecular Weight509.23 g/mol
Exact Mass507.00
IUPAC Name(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
SMILESCc1c(Br)c(C)c2ccccc2c1C(=O)NC[C@@H](CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20BrCl2NO3/c1-12-16-5-3-4-6-17(16)21(13(2)22(12)24)23(30)27-11-15(10-20(28)29)14-7-8-18(25)19(26)9-14/h3-9,15H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t15-/m1/s1
InChIKeyXUMRYVDBBRABNB-OAHLLOKOSA-N
XLogP6.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.23
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397033
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
CID 135357796
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid
CID 135357254
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid
CID 70195286
3-(2-bromophenyl)-3-(3,4-dichlorophenyl)propanoic acid
CID 22218648
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide
CID 59088575
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide
CID 23018608

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The IUPAC name of (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid (CID 59088573) is (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid.
What is the SMILES notation for (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The canonical SMILES for (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid is Cc1c(Br)c(C)c2ccccc2c1C(=O)NC[C@@H](CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The InChIKey is XUMRYVDBBRABNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20BrCl2NO3/c1-12-16-5-3-4-6-17(16)21(13(2)22(12)24)23(30)27-11-15(10-20(28)29)14-7-8-18(25)19(26)9-14/h3-9,15H,10-11H2,1-2H3,(H,27,30)(H,28,29)/t15-/m1/s1.
What are the key properties of (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid has a molecular weight of 509.23 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid is sourced from PubChem (CID 59088573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).