(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid

C23H21NO5S — CID 23948333

IUPAC(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@H](C/C=C/C(=O)O)c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C23H21NO5S/c1-30-16-11-9-15(10-12-16)24-23(28)29-21(7-4-8-22(26)27)19-13-14-20(25)18-6-3-2-5-17(18)19/h2-6,8-14,21,25H,7H2,1H3,(H,24,28)(H,26,27)/b8-4+/t21-/m1/s1
InChIKeyBBBWUGJVMQHEQK-FAZYEBOESA-N
MW423.49 g/mol
LogP5.59
Rot. Bonds7

About (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid

(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid (PubChem CID 23948333) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
PubChem CID23948333
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
SMILESCSc1ccc(NC(=O)O[C@H](C/C=C/C(=O)O)c2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C23H21NO5S/c1-30-16-11-9-15(10-12-16)24-23(28)29-21(7-4-8-22(26)27)19-13-14-20(25)18-6-3-2-5-17(18)19/h2-6,8-14,21,25H,7H2,1H3,(H,24,28)(H,26,27)/b8-4+/t21-/m1/s1
InChIKeyBBBWUGJVMQHEQK-FAZYEBOESA-N
XLogP5.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778446
(E,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(4-hydroxynaphthalen-1-yl)pent-2-enoic acid
CID 23948300
[(1S,2R)-1-(4-hydroxynaphthalen-1-yl)-2-methylbut-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864438
[(E,1S,2S)-5-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23807735
[(1S)-1-(4-hydroxynaphthalen-1-yl)but-3-enyl] N-(4-methoxyphenyl)carbamate
CID 23747989
[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976552
(E,6R,7S)-7-(4-hydroxynaphthalen-1-yl)-6-methyl-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23749599
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
(E,6S,7R)-7-(2-hydroxy-5-iodophenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23976626
(E,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(4-hydroxyphenyl)pent-2-enoic acid
CID 23948638

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The IUPAC name of (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid (CID 23948333) is (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The canonical SMILES for (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid is CSc1ccc(NC(=O)O[C@H](C/C=C/C(=O)O)c2ccc(O)c3ccccc23)cc1.
What is the InChIKey of (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
The InChIKey is BBBWUGJVMQHEQK-FAZYEBOESA-N. The full InChI is InChI=1S/C23H21NO5S/c1-30-16-11-9-15(10-12-16)24-23(28)29-21(7-4-8-22(26)27)19-13-14-20(25)18-6-3-2-5-17(18)19/h2-6,8-14,21,25H,7H2,1H3,(H,24,28)(H,26,27)/b8-4+/t21-/m1/s1.
What are the key properties of (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid?
(E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid has a molecular weight of 423.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-(4-hydroxynaphthalen-1-yl)-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid is sourced from PubChem (CID 23948333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).