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

C23H18Cl2N2O4 — CID 20794246

IUPAC(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)NC[C@@H](CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-31-22-15(11-26)8-14-4-2-3-5-17(14)21(22)23(30)27-12-16(10-20(28)29)13-6-7-18(24)19(25)9-13/h2-9,16H,10,12H2,1H3,(H,27,30)(H,28,29)/t16-/m1/s1
InChIKeyONCAIYTXCYTDFT-MRXNPFEDSA-N
MW457.31 g/mol
LogP5.02
Rot. Bonds7

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

(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid (PubChem CID 20794246) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
PubChem CID20794246
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)NC[C@@H](CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-31-22-15(11-26)8-14-4-2-3-5-17(14)21(22)23(30)27-12-16(10-20(28)29)13-6-7-18(24)19(25)9-13/h2-9,16H,10,12H2,1H3,(H,27,30)(H,28,29)/t16-/m1/s1
InChIKeyONCAIYTXCYTDFT-MRXNPFEDSA-N
XLogP5.02
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.31
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The IUPAC name of (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid (CID 20794246) is (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid.
What is the SMILES notation for (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The canonical SMILES for (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid is COc1c(C#N)cc2ccccc2c1C(=O)NC[C@@H](CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The InChIKey is ONCAIYTXCYTDFT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-31-22-15(11-26)8-14-4-2-3-5-17(14)21(22)23(30)27-12-16(10-20(28)29)13-6-7-18(24)19(25)9-13/h2-9,16H,10,12H2,1H3,(H,27,30)(H,28,29)/t16-/m1/s1.
What are the key properties of (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid has a molecular weight of 457.31 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid is sourced from PubChem (CID 20794246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).